5-(2-acetylphenyl)-2-nonoxybenzoic acid

C24H30O4 — CID 171991081

IUPAC5-(2-acetylphenyl)-2-nonoxybenzoic acid
SMILESCCCCCCCCCOc1ccc(-c2ccccc2C(C)=O)cc1C(=O)O
InChIInChI=1S/C24H30O4/c1-3-4-5-6-7-8-11-16-28-23-15-14-19(17-22(23)24(26)27)21-13-10-9-12-20(21)18(2)25/h9-10,12-15,17H,3-8,11,16H2,1-2H3,(H,26,27)
InChIKeyBHYZEDNACHPVPZ-UHFFFAOYSA-N
MW382.50 g/mol
LogP6.38
Rot. Bonds12

About 5-(2-acetylphenyl)-2-nonoxybenzoic acid

5-(2-acetylphenyl)-2-nonoxybenzoic acid (PubChem CID 171991081) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 5-(2-acetylphenyl)-2-nonoxybenzoic acid.

Molecular Properties

Compound Name5-(2-acetylphenyl)-2-nonoxybenzoic acid
PubChem CID171991081
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name5-(2-acetylphenyl)-2-nonoxybenzoic acid
SMILESCCCCCCCCCOc1ccc(-c2ccccc2C(C)=O)cc1C(=O)O
InChIInChI=1S/C24H30O4/c1-3-4-5-6-7-8-11-16-28-23-15-14-19(17-22(23)24(26)27)21-13-10-9-12-20(21)18(2)25/h9-10,12-15,17H,3-8,11,16H2,1-2H3,(H,26,27)
InChIKeyBHYZEDNACHPVPZ-UHFFFAOYSA-N
XLogP6.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
2-(4-decoxyphenyl)benzoic acid
CID 19898368
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
5-methyl-2-nonoxybenzoic acid
CID 63463067
2,5-didodecoxybenzoic acid
CID 168826367
5-bromo-2-nonoxybenzoic acid
CID 43129492
1-[2-(3,4-diethoxyphenyl)phenyl]ethanone
CID 61025839
5-fluoro-2-nonoxybenzoic acid
CID 115297915

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetylphenyl)-2-nonoxybenzoic acid?
The IUPAC name of 5-(2-acetylphenyl)-2-nonoxybenzoic acid (CID 171991081) is 5-(2-acetylphenyl)-2-nonoxybenzoic acid.
What is the SMILES notation for 5-(2-acetylphenyl)-2-nonoxybenzoic acid?
The canonical SMILES for 5-(2-acetylphenyl)-2-nonoxybenzoic acid is CCCCCCCCCOc1ccc(-c2ccccc2C(C)=O)cc1C(=O)O.
What is the InChIKey of 5-(2-acetylphenyl)-2-nonoxybenzoic acid?
The InChIKey is BHYZEDNACHPVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-3-4-5-6-7-8-11-16-28-23-15-14-19(17-22(23)24(26)27)21-13-10-9-12-20(21)18(2)25/h9-10,12-15,17H,3-8,11,16H2,1-2H3,(H,26,27).
What are the key properties of 5-(2-acetylphenyl)-2-nonoxybenzoic acid?
5-(2-acetylphenyl)-2-nonoxybenzoic acid has a molecular weight of 382.50 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetylphenyl)-2-nonoxybenzoic acid is sourced from PubChem (CID 171991081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).