2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid

C154H256O47 — CID 58240478

IUPAC2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid
SMILESCCCCCCCCCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)c1cc(C(=O)O)c(C(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCCCCCCCC)cc1OC
InChIInChI=1S/C154H256O47/c1-4-6-8-10-12-14-16-18-20-62-104-180-132(155)84-42-22-64-106-182-134(157)86-44-24-66-108-184-136(159)88-46-26-68-110-186-138(161)90-48-28-70-112-188-140(163)92-50-30-72-114-190-142(165)94-52-32-74-116-192-144(167)96-54-34-76-118-194-146(169)98-56-36-78-120-196-148(171)100-58-38-80-122-198-150(173)102-60-40-82-124-200-153(177)129-127-131(179-3)130(126-128(129)152(175)176)154(178)201-125-83-41-61-103-151(174)199-123-81-39-59-101-149(172)197-121-79-37-57-99-147(170)195-119-77-35-55-97-145(168)193-117-75-33-53-95-143(166)191-115-73-31-51-93-141(164)189-113-71-29-49-91-139(162)187-111-69-27-47-89-137(160)185-109-67-25-45-87-135(158)183-107-65-23-43-85-133(156)181-105-63-21-19-17-15-13-11-9-7-5-2/h126-127H,4-125H2,1-3H3,(H,175,176)
InChIKeyRGJQMCQXHNCBOD-UHFFFAOYSA-N
MW2859.70 g/mol
LogP31.62
Rot. Bonds146

About 2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid

2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid (PubChem CID 58240478) has the molecular formula C154H256O47 and a molecular weight of 2859.70 g/mol. Its IUPAC name is 2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid
PubChem CID58240478
Molecular FormulaC154H256O47
Molecular Weight2859.70 g/mol
Exact Mass2857.76
IUPAC Name2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid
SMILESCCCCCCCCCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)c1cc(C(=O)O)c(C(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCCCCCCCC)cc1OC
InChIInChI=1S/C154H256O47/c1-4-6-8-10-12-14-16-18-20-62-104-180-132(155)84-42-22-64-106-182-134(157)86-44-24-66-108-184-136(159)88-46-26-68-110-186-138(161)90-48-28-70-112-188-140(163)92-50-30-72-114-190-142(165)94-52-32-74-116-192-144(167)96-54-34-76-118-194-146(169)98-56-36-78-120-196-148(171)100-58-38-80-122-198-150(173)102-60-40-82-124-200-153(177)129-127-131(179-3)130(126-128(129)152(175)176)154(178)201-125-83-41-61-103-151(174)199-123-81-39-59-101-149(172)197-121-79-37-57-99-147(170)195-119-77-35-55-97-145(168)193-117-75-33-53-95-143(166)191-115-73-31-51-93-141(164)189-113-71-29-49-91-139(162)187-111-69-27-47-89-137(160)185-109-67-25-45-87-135(158)183-107-65-23-43-85-133(156)181-105-63-21-19-17-15-13-11-9-7-5-2/h126-127H,4-125H2,1-3H3,(H,175,176)
InChIKeyRGJQMCQXHNCBOD-UHFFFAOYSA-N
XLogP31.62
TPSA625.13 Ų
H-Bond Donors1
H-Bond Acceptors46
Rotatable Bonds146
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002859.70
LogP ≤ 531.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
nonyl 5-amino-2-methoxybenzoate
CID 63450276
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
benzene-1,2,4,5-tetracarboxylic acid;[4-hydroxy-3,3-bis(hydroxymethyl)butyl] octanoate
CID 174926190
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
10-O-octyl 1-O-pentyl decanedioate
CID 91729267

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid?
The IUPAC name of 2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid (CID 58240478) is 2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid.
What is the SMILES notation for 2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid?
The canonical SMILES for 2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid is CCCCCCCCCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)c1cc(C(=O)O)c(C(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCCCCCCCC)cc1OC.
What is the InChIKey of 2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid?
The InChIKey is RGJQMCQXHNCBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H256O47/c1-4-6-8-10-12-14-16-18-20-62-104-180-132(155)84-42-22-64-106-182-134(157)86-44-24-66-108-184-136(159)88-46-26-68-110-186-138(161)90-48-28-70-112-188-140(163)92-50-30-72-114-190-142(165)94-52-32-74-116-192-144(167)96-54-34-76-118-194-146(169)98-56-36-78-120-196-148(171)100-58-38-80-122-198-150(173)102-60-40-82-124-200-153(177)129-127-131(179-3)130(126-128(129)152(175)176)154(178)201-125-83-41-61-103-151(174)199-123-81-39-59-101-149(172)197-121-79-37-57-99-147(170)195-119-77-35-55-97-145(168)193-117-75-33-53-95-143(166)191-115-73-31-51-93-141(164)189-113-71-29-49-91-139(162)187-111-69-27-47-89-137(160)185-109-67-25-45-87-135(158)183-107-65-23-43-85-133(156)181-105-63-21-19-17-15-13-11-9-7-5-2/h126-127H,4-125H2,1-3H3,(H,175,176).
What are the key properties of 2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid?
2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid has a molecular weight of 2859.70 g/mol, XLogP of 31.62, 146 rotatable bonds, 1 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid is sourced from PubChem (CID 58240478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).