5-dodecoxy-2-phenylbenzoic acid

C25H34O3 — CID 23289015

IUPAC5-dodecoxy-2-phenylbenzoic acid
SMILESCCCCCCCCCCCCOc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C25H34O3/c1-2-3-4-5-6-7-8-9-10-14-19-28-22-17-18-23(24(20-22)25(26)27)21-15-12-11-13-16-21/h11-13,15-18,20H,2-10,14,19H2,1H3,(H,26,27)
InChIKeyUTJYBTKRQKBJQG-UHFFFAOYSA-N
MW382.54 g/mol
LogP7.35
Rot. Bonds14

About 5-dodecoxy-2-phenylbenzoic acid

5-dodecoxy-2-phenylbenzoic acid (PubChem CID 23289015) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 5-dodecoxy-2-phenylbenzoic acid.

Molecular Properties

Compound Name5-dodecoxy-2-phenylbenzoic acid
PubChem CID23289015
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name5-dodecoxy-2-phenylbenzoic acid
SMILESCCCCCCCCCCCCOc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C25H34O3/c1-2-3-4-5-6-7-8-9-10-14-19-28-22-17-18-23(24(20-22)25(26)27)21-15-12-11-13-16-21/h11-13,15-18,20H,2-10,14,19H2,1H3,(H,26,27)
InChIKeyUTJYBTKRQKBJQG-UHFFFAOYSA-N
XLogP7.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 57.35
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-decoxyphenyl)benzoic acid
CID 19898368
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-amino-5-heptoxybenzoic acid
CID 54888058
2,5-didodecoxybenzoic acid
CID 168826367
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate
CID 57004046
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
4-decoxy-2-hexoxybenzoic acid
CID 141156533
5-butoxy-2-phenylphenol
CID 70451587
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-2-phenylbenzoic acid?
The IUPAC name of 5-dodecoxy-2-phenylbenzoic acid (CID 23289015) is 5-dodecoxy-2-phenylbenzoic acid.
What is the SMILES notation for 5-dodecoxy-2-phenylbenzoic acid?
The canonical SMILES for 5-dodecoxy-2-phenylbenzoic acid is CCCCCCCCCCCCOc1ccc(-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-dodecoxy-2-phenylbenzoic acid?
The InChIKey is UTJYBTKRQKBJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-2-3-4-5-6-7-8-9-10-14-19-28-22-17-18-23(24(20-22)25(26)27)21-15-12-11-13-16-21/h11-13,15-18,20H,2-10,14,19H2,1H3,(H,26,27).
What are the key properties of 5-dodecoxy-2-phenylbenzoic acid?
5-dodecoxy-2-phenylbenzoic acid has a molecular weight of 382.54 g/mol, XLogP of 7.35, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxy-2-phenylbenzoic acid is sourced from PubChem (CID 23289015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).