2-(4-decoxyphenyl)benzoic acid

C23H30O3 — CID 19898368

IUPAC2-(4-decoxyphenyl)benzoic acid
SMILESCCCCCCCCCCOc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H30O3/c1-2-3-4-5-6-7-8-11-18-26-20-16-14-19(15-17-20)21-12-9-10-13-22(21)23(24)25/h9-10,12-17H,2-8,11,18H2,1H3,(H,24,25)
InChIKeyIGPPWUKNDJUWDH-UHFFFAOYSA-N
MW354.49 g/mol
LogP6.57
Rot. Bonds12

About 2-(4-decoxyphenyl)benzoic acid

2-(4-decoxyphenyl)benzoic acid (PubChem CID 19898368) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-(4-decoxyphenyl)benzoic acid
PubChem CID19898368
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name2-(4-decoxyphenyl)benzoic acid
SMILESCCCCCCCCCCOc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H30O3/c1-2-3-4-5-6-7-8-11-18-26-20-16-14-19(15-17-20)21-12-9-10-13-22(21)23(24)25/h9-10,12-17H,2-8,11,18H2,1H3,(H,24,25)
InChIKeyIGPPWUKNDJUWDH-UHFFFAOYSA-N
XLogP6.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propoxyphenyl)benzoic acid
CID 62802761
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
2-(4-octylphenyl)benzoic acid
CID 23035037
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-[2-(4-decoxyphenyl)ethyl]benzoic acid
CID 67616913
[2-carbonochloridoyl-6-(4-octoxyphenyl)phenyl] hydrogen carbonate
CID 54505250
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
5-(2-acetylphenyl)-2-nonoxybenzoic acid
CID 171991081

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)benzoic acid?
The IUPAC name of 2-(4-decoxyphenyl)benzoic acid (CID 19898368) is 2-(4-decoxyphenyl)benzoic acid.
What is the SMILES notation for 2-(4-decoxyphenyl)benzoic acid?
The canonical SMILES for 2-(4-decoxyphenyl)benzoic acid is CCCCCCCCCCOc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-decoxyphenyl)benzoic acid?
The InChIKey is IGPPWUKNDJUWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-2-3-4-5-6-7-8-11-18-26-20-16-14-19(15-17-20)21-12-9-10-13-22(21)23(24)25/h9-10,12-17H,2-8,11,18H2,1H3,(H,24,25).
What are the key properties of 2-(4-decoxyphenyl)benzoic acid?
2-(4-decoxyphenyl)benzoic acid has a molecular weight of 354.49 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxyphenyl)benzoic acid is sourced from PubChem (CID 19898368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).