4-(3,11-diphenyltetradecan-7-yl)benzoic acid

C33H42O2 — CID 134941596

IUPAC4-(3,11-diphenyltetradecan-7-yl)benzoic acid
SMILESCCCC(CCCC(CCCC(CC)c1ccccc1)c1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C33H42O2/c1-3-13-27(29-16-9-6-10-17-29)19-12-21-30(31-22-24-32(25-23-31)33(34)35)20-11-18-26(4-2)28-14-7-5-8-15-28/h5-10,14-17,22-27,30H,3-4,11-13,18-21H2,1-2H3,(H,34,35)
InChIKeyVXIWQSBKBPIQAP-UHFFFAOYSA-N
MW470.70 g/mol
LogP9.59
Rot. Bonds15

About 4-(3,11-diphenyltetradecan-7-yl)benzoic acid

4-(3,11-diphenyltetradecan-7-yl)benzoic acid (PubChem CID 134941596) has the molecular formula C33H42O2 and a molecular weight of 470.70 g/mol. Its IUPAC name is 4-(3,11-diphenyltetradecan-7-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,11-diphenyltetradecan-7-yl)benzoic acid
PubChem CID134941596
Molecular FormulaC33H42O2
Molecular Weight470.70 g/mol
Exact Mass470.32
IUPAC Name4-(3,11-diphenyltetradecan-7-yl)benzoic acid
SMILESCCCC(CCCC(CCCC(CC)c1ccccc1)c1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C33H42O2/c1-3-13-27(29-16-9-6-10-17-29)19-12-21-30(31-22-24-32(25-23-31)33(34)35)20-11-18-26(4-2)28-14-7-5-8-15-28/h5-10,14-17,22-27,30H,3-4,11-13,18-21H2,1-2H3,(H,34,35)
InChIKeyVXIWQSBKBPIQAP-UHFFFAOYSA-N
XLogP9.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 83959455
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
phenyl 4-hexan-3-ylbenzoate
CID 57201082
octan-3-ylbenzene
CID 519547
heptan-3-ylbenzene;methane
CID 159006232
6-phenyloctan-3-one
CID 83936524
barium(2+);bis(15-phenyloctadecanoate)
CID 101320098
1-[4-(7-methylnonan-4-yl)phenyl]ethanone
CID 143452175
10-phenyltetradecan-5-ylbenzene
CID 22891787
ethane;(1-ethyl-5-phenylhexyl)benzene
CID 154659485
4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid
CID 68502358
barium(2+);bis(16-phenyloctadecanoate)
CID 101320100

Frequently Asked Questions

What is the IUPAC name of 4-(3,11-diphenyltetradecan-7-yl)benzoic acid?
The IUPAC name of 4-(3,11-diphenyltetradecan-7-yl)benzoic acid (CID 134941596) is 4-(3,11-diphenyltetradecan-7-yl)benzoic acid.
What is the SMILES notation for 4-(3,11-diphenyltetradecan-7-yl)benzoic acid?
The canonical SMILES for 4-(3,11-diphenyltetradecan-7-yl)benzoic acid is CCCC(CCCC(CCCC(CC)c1ccccc1)c1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-(3,11-diphenyltetradecan-7-yl)benzoic acid?
The InChIKey is VXIWQSBKBPIQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O2/c1-3-13-27(29-16-9-6-10-17-29)19-12-21-30(31-22-24-32(25-23-31)33(34)35)20-11-18-26(4-2)28-14-7-5-8-15-28/h5-10,14-17,22-27,30H,3-4,11-13,18-21H2,1-2H3,(H,34,35).
What are the key properties of 4-(3,11-diphenyltetradecan-7-yl)benzoic acid?
4-(3,11-diphenyltetradecan-7-yl)benzoic acid has a molecular weight of 470.70 g/mol, XLogP of 9.59, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,11-diphenyltetradecan-7-yl)benzoic acid is sourced from PubChem (CID 134941596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).