2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid

C46H92O22 — CID 91553735

IUPAC2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid
SMILESCC(C)CCCCCCCC(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O
InChIInChI=1S/C46H92O22/c1-30(2)8-6-4-3-5-7-9-42(10-31(57)20-47,11-32(58)21-48)44(14-35(61)24-51,15-36(62)25-52)46(18-39(65)28-55,19-40(66)29-56)45(16-37(63)26-53,17-38(64)27-54)43(41(67)68,12-33(59)22-49)13-34(60)23-50/h30-40,47-66H,3-29H2,1-2H3,(H,67,68)
InChIKeyGEPXIBMEZWCYRR-UHFFFAOYSA-N
MW997.22 g/mol
LogP-4.18
Rot. Bonds43

About 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid

2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid (PubChem CID 91553735) has the molecular formula C46H92O22 and a molecular weight of 997.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid
PubChem CID91553735
Molecular FormulaC46H92O22
Molecular Weight997.22 g/mol
Exact Mass996.61
IUPAC Name2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid
SMILESCC(C)CCCCCCCC(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O
InChIInChI=1S/C46H92O22/c1-30(2)8-6-4-3-5-7-9-42(10-31(57)20-47,11-32(58)21-48)44(14-35(61)24-51,15-36(62)25-52)46(18-39(65)28-55,19-40(66)29-56)45(16-37(63)26-53,17-38(64)27-54)43(41(67)68,12-33(59)22-49)13-34(60)23-50/h30-40,47-66H,3-29H2,1-2H3,(H,67,68)
InChIKeyGEPXIBMEZWCYRR-UHFFFAOYSA-N
XLogP-4.18
TPSA441.90 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds43
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.22
LogP ≤ 5-4.18
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)octadec-9-enoic acid
CID 54457296
17-acetyl-18-hydroxy-2,34-dimethyl-19-(15-methylhexadecyl)pentatriacontane-16,17,18-tricarboxylic acid
CID 154492101
(2S)-24-methylpentacosane-1,2-diol
CID 162845743
2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid
CID 90997561
2,2-diethyl-8-methylnonanoic acid
CID 162011616
3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 87187841
8-methyl-2,2-di(propan-2-yloxy)nonanoic acid
CID 151292134
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol
CID 160913136
2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
CID 88541344
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid (CID 91553735) is 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid is CC(C)CCCCCCCC(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid?
The InChIKey is GEPXIBMEZWCYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O22/c1-30(2)8-6-4-3-5-7-9-42(10-31(57)20-47,11-32(58)21-48)44(14-35(61)24-51,15-36(62)25-52)46(18-39(65)28-55,19-40(66)29-56)45(16-37(63)26-53,17-38(64)27-54)43(41(67)68,12-33(59)22-49)13-34(60)23-50/h30-40,47-66H,3-29H2,1-2H3,(H,67,68).
What are the key properties of 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid?
2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid has a molecular weight of 997.22 g/mol, XLogP of -4.18, 43 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6-decakis(2,3-dihydroxypropyl)-14-methylpentadecanoic acid is sourced from PubChem (CID 91553735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).