2-phenyl-3-tridecoxybenzoic acid

C26H36O3 — CID 70434237

IUPAC2-phenyl-3-tridecoxybenzoic acid
SMILESCCCCCCCCCCCCCOc1cccc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C26H36O3/c1-2-3-4-5-6-7-8-9-10-11-15-21-29-24-20-16-19-23(26(27)28)25(24)22-17-13-12-14-18-22/h12-14,16-20H,2-11,15,21H2,1H3,(H,27,28)
InChIKeyKBZNZQPESRSUTI-UHFFFAOYSA-N
MW396.57 g/mol
LogP7.74
Rot. Bonds15

About 2-phenyl-3-tridecoxybenzoic acid

2-phenyl-3-tridecoxybenzoic acid (PubChem CID 70434237) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-phenyl-3-tridecoxybenzoic acid.

Molecular Properties

Compound Name2-phenyl-3-tridecoxybenzoic acid
PubChem CID70434237
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name2-phenyl-3-tridecoxybenzoic acid
SMILESCCCCCCCCCCCCCOc1cccc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C26H36O3/c1-2-3-4-5-6-7-8-9-10-11-15-21-29-24-20-16-19-23(26(27)28)25(24)22-17-13-12-14-18-22/h12-14,16-20H,2-11,15,21H2,1H3,(H,27,28)
InChIKeyKBZNZQPESRSUTI-UHFFFAOYSA-N
XLogP7.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 57.74
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-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
2-amino-3-octoxybenzoic acid
CID 113333300
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
1-heptoxy-2,3-diphenylbenzene
CID 91223664
10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
CID 139975263
9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
CID 139975240

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-tridecoxybenzoic acid?
The IUPAC name of 2-phenyl-3-tridecoxybenzoic acid (CID 70434237) is 2-phenyl-3-tridecoxybenzoic acid.
What is the SMILES notation for 2-phenyl-3-tridecoxybenzoic acid?
The canonical SMILES for 2-phenyl-3-tridecoxybenzoic acid is CCCCCCCCCCCCCOc1cccc(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-phenyl-3-tridecoxybenzoic acid?
The InChIKey is KBZNZQPESRSUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-2-3-4-5-6-7-8-9-10-11-15-21-29-24-20-16-19-23(26(27)28)25(24)22-17-13-12-14-18-22/h12-14,16-20H,2-11,15,21H2,1H3,(H,27,28).
What are the key properties of 2-phenyl-3-tridecoxybenzoic acid?
2-phenyl-3-tridecoxybenzoic acid has a molecular weight of 396.57 g/mol, XLogP of 7.74, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-tridecoxybenzoic acid is sourced from PubChem (CID 70434237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).