3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid

C32H38O5 — CID 19881866

IUPAC3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H38O5/c1-2-3-4-5-6-7-8-9-10-11-23-36-29-19-17-26(18-20-29)32(35)37-30-21-15-25(16-22-30)27-13-12-14-28(24-27)31(33)34/h12-22,24H,2-11,23H2,1H3,(H,33,34)
InChIKeyLCKSETJZLYMABU-UHFFFAOYSA-N
MW502.65 g/mol
LogP8.57
Rot. Bonds16

About 3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid

3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid (PubChem CID 19881866) has the molecular formula C32H38O5 and a molecular weight of 502.65 g/mol. Its IUPAC name is 3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
PubChem CID19881866
Molecular FormulaC32H38O5
Molecular Weight502.65 g/mol
Exact Mass502.27
IUPAC Name3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H38O5/c1-2-3-4-5-6-7-8-9-10-11-23-36-29-19-17-26(18-20-29)32(35)37-30-21-15-25(16-22-30)27-13-12-14-28(24-27)31(33)34/h12-22,24H,2-11,23H2,1H3,(H,33,34)
InChIKeyLCKSETJZLYMABU-UHFFFAOYSA-N
XLogP8.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid?
The IUPAC name of 3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid (CID 19881866) is 3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid.
What is the SMILES notation for 3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid?
The canonical SMILES for 3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3cccc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid?
The InChIKey is LCKSETJZLYMABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O5/c1-2-3-4-5-6-7-8-9-10-11-23-36-29-19-17-26(18-20-29)32(35)37-30-21-15-25(16-22-30)27-13-12-14-28(24-27)31(33)34/h12-22,24H,2-11,23H2,1H3,(H,33,34).
What are the key properties of 3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid?
3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid has a molecular weight of 502.65 g/mol, XLogP of 8.57, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid is sourced from PubChem (CID 19881866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).