2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate

C115H137O39-5 — CID 140579332

IUPAC2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate
SMILESO=C([O-])COCC(O)COC(COCC(=O)[O-])COC(COCC(=O)[O-])COC(COCC(=O)[O-])COC(COCC(=O)[O-])COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COCCCc1ccccc1)COc1ccccc1
InChIInChI=1S/C115H142O39/c116-88(54-128-82-111(117)118)55-133-99(57-129-83-112(119)120)62-143-100(58-130-84-113(121)122)63-144-101(59-131-85-114(123)124)64-145-102(60-132-86-115(125)126)65-147-104(67-136-91-39-17-4-18-40-91)75-149-106(69-138-93-43-21-6-22-44-93)77-151-108(71-140-95-47-25-8-26-48-95)79-153-110(73-142-97-51-29-10-30-52-97)81-154-109(72-141-96-49-27-9-28-50-96)80-152-107(70-139-94-45-23-7-24-46-94)78-150-105(68-137-92-41-19-5-20-42-92)76-148-103(66-135-90-37-15-3-16-38-90)74-146-98(61-134-89-35-13-2-14-36-89)56-127-53-31-34-87-32-11-1-12-33-87/h1-30,32-33,35-52,88,98-110,116H,31,34,53-86H2,(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/p-5
InChIKeyHYMBKDHCELAFGY-UHFFFAOYSA-I
MW2143.32 g/mol
LogP5.55
Rot. Bonds92

About 2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate

2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate (PubChem CID 140579332) has the molecular formula C115H137O39-5 and a molecular weight of 2143.32 g/mol. Its IUPAC name is 2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate.

Molecular Properties

Compound Name2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate
PubChem CID140579332
Molecular FormulaC115H137O39-5
Molecular Weight2143.32 g/mol
Exact Mass2141.88
IUPAC Name2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate
SMILESO=C([O-])COCC(O)COC(COCC(=O)[O-])COC(COCC(=O)[O-])COC(COCC(=O)[O-])COC(COCC(=O)[O-])COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COCCCc1ccccc1)COc1ccccc1
InChIInChI=1S/C115H142O39/c116-88(54-128-82-111(117)118)55-133-99(57-129-83-112(119)120)62-143-100(58-130-84-113(121)122)63-144-101(59-131-85-114(123)124)64-145-102(60-132-86-115(125)126)65-147-104(67-136-91-39-17-4-18-40-91)75-149-106(69-138-93-43-21-6-22-44-93)77-151-108(71-140-95-47-25-8-26-48-95)79-153-110(73-142-97-51-29-10-30-52-97)81-154-109(72-141-96-49-27-9-28-50-96)80-152-107(70-139-94-45-23-7-24-46-94)78-150-105(68-137-92-41-19-5-20-42-92)76-148-103(66-135-90-37-15-3-16-38-90)74-146-98(61-134-89-35-13-2-14-36-89)56-127-53-31-34-87-32-11-1-12-33-87/h1-30,32-33,35-52,88,98-110,116H,31,34,53-86H2,(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/p-5
InChIKeyHYMBKDHCELAFGY-UHFFFAOYSA-I
XLogP5.55
TPSA479.32 Ų
H-Bond Donors1
H-Bond Acceptors39
Rotatable Bonds92
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002143.32
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate with MolForge

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Related Compounds

2-[3-[1-(carboxymethoxy)-3-[1-(carboxymethoxy)-3-[1-(carboxymethoxy)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-[3-(carboxymethoxy)-2-[2-[2-[2-[2-(2-hydroxy-3-phenoxypropoxy)-3-phenoxypropoxy]-3-phenoxypropoxy]-3-phenoxypropoxy]-3-phenoxypropoxy]propoxy]propoxy]acetic acid
CID 87269306
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
3-(3-phenylpropoxy)propane-1,2-diol
CID 66597635
1-(3-phenylpropoxy)-3-sulfanylpropan-2-ol
CID 175040300
1-(3-phenylpropoxy)pentan-2-ol
CID 62042803
1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol
CID 164786169
5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
CID 90243035
1-(2-hydroxyethoxy)-3-phenoxypropan-2-ol
CID 70425205
1-[1-[1-[1-[1-[2-[2-[[1-[1-[1-(1-hydroxy-2-phenoxyethoxy)-4-phenylbutan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-4-phenylbutan-2-yl]oxymethyl]-3-phenoxypropoxy]ethyl-[2-[2-[2-[2-[2-(2-hydroxy-2-phenylmethoxyethoxy)-3-phenoxypropoxy]-3-phenoxypropoxy]-3-phenoxypropoxy]-3-phenoxypropoxy]ethyl]amino]-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-ol
CID 154599777
1-[1-[1-[1-[1-[2-[2-[[1-[1-[1-(1-hydroxy-2-phenoxyethoxy)-4-phenylbutan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-4-phenylbutan-2-yl]oxymethyl]-3-phenoxypropoxy]ethyl-[2-[2-[2-[2-[2-(2-hydroxy-2-phenylmethoxyethoxy)-3-phenoxypropoxy]-3-phenoxypropoxy]-3-phenoxypropoxy]-3-phenoxypropoxy]ethyl]amino]-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-ol;pentane-1,5-diol
CID 159512596
(2S)-3-(3-phenoxypropoxy)-2-phenylmethoxypropan-1-ol
CID 162458936
1-butoxy-3-(3-phenylpropylamino)propan-2-ol
CID 107262604

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate?
The IUPAC name of 2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate (CID 140579332) is 2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate.
What is the SMILES notation for 2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate?
The canonical SMILES for 2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate is O=C([O-])COCC(O)COC(COCC(=O)[O-])COC(COCC(=O)[O-])COC(COCC(=O)[O-])COC(COCC(=O)[O-])COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COc1ccccc1)COC(COCCCc1ccccc1)COc1ccccc1.
What is the InChIKey of 2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate?
The InChIKey is HYMBKDHCELAFGY-UHFFFAOYSA-I. The full InChI is InChI=1S/C115H142O39/c116-88(54-128-82-111(117)118)55-133-99(57-129-83-112(119)120)62-143-100(58-130-84-113(121)122)63-144-101(59-131-85-114(123)124)64-145-102(60-132-86-115(125)126)65-147-104(67-136-91-39-17-4-18-40-91)75-149-106(69-138-93-43-21-6-22-44-93)77-151-108(71-140-95-47-25-8-26-48-95)79-153-110(73-142-97-51-29-10-30-52-97)81-154-109(72-141-96-49-27-9-28-50-96)80-152-107(70-139-94-45-23-7-24-46-94)78-150-105(68-137-92-41-19-5-20-42-92)76-148-103(66-135-90-37-15-3-16-38-90)74-146-98(61-134-89-35-13-2-14-36-89)56-127-53-31-34-87-32-11-1-12-33-87/h1-30,32-33,35-52,88,98-110,116H,31,34,53-86H2,(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/p-5.
What are the key properties of 2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate?
2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate has a molecular weight of 2143.32 g/mol, XLogP of 5.55, 92 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-(carboxylatomethoxy)-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-[1-phenoxy-3-(3-phenylpropoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-hydroxypropoxy]acetate is sourced from PubChem (CID 140579332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).