5-(3-benzylnonyl)-2-hydroxybenzoic acid

C23H30O3 — CID 67924694

IUPAC5-(3-benzylnonyl)-2-hydroxybenzoic acid
SMILESCCCCCCC(CCc1ccc(O)c(C(=O)O)c1)Cc1ccccc1
InChIInChI=1S/C23H30O3/c1-2-3-4-6-11-19(16-18-9-7-5-8-10-18)12-13-20-14-15-22(24)21(17-20)23(25)26/h5,7-10,14-15,17,19,24H,2-4,6,11-13,16H2,1H3,(H,25,26)
InChIKeyREPDEPBIANUYFI-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.85
Rot. Bonds11

About 5-(3-benzylnonyl)-2-hydroxybenzoic acid

5-(3-benzylnonyl)-2-hydroxybenzoic acid (PubChem CID 67924694) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 5-(3-benzylnonyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(3-benzylnonyl)-2-hydroxybenzoic acid
PubChem CID67924694
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name5-(3-benzylnonyl)-2-hydroxybenzoic acid
SMILESCCCCCCC(CCc1ccc(O)c(C(=O)O)c1)Cc1ccccc1
InChIInChI=1S/C23H30O3/c1-2-3-4-6-11-19(16-18-9-7-5-8-10-18)12-13-20-14-15-22(24)21(17-20)23(25)26/h5,7-10,14-15,17,19,24H,2-4,6,11-13,16H2,1H3,(H,25,26)
InChIKeyREPDEPBIANUYFI-UHFFFAOYSA-N
XLogP5.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
3-benzylpentadecan-1-ol
CID 174933241
3-benzylheptadecan-1-ol
CID 70425860
4-benzyldodecanoic acid;N-methylmethanamine
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6-benzyldecylbenzene
CID 54156815
2-benzyloctadecan-1-ol
CID 67814123
docosane;2-hydroxybenzoic acid
CID 161423500
2-benzyldodecanoic acid
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(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzylnonyl)-2-hydroxybenzoic acid?
The IUPAC name of 5-(3-benzylnonyl)-2-hydroxybenzoic acid (CID 67924694) is 5-(3-benzylnonyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(3-benzylnonyl)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(3-benzylnonyl)-2-hydroxybenzoic acid is CCCCCCC(CCc1ccc(O)c(C(=O)O)c1)Cc1ccccc1.
What is the InChIKey of 5-(3-benzylnonyl)-2-hydroxybenzoic acid?
The InChIKey is REPDEPBIANUYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-2-3-4-6-11-19(16-18-9-7-5-8-10-18)12-13-20-14-15-22(24)21(17-20)23(25)26/h5,7-10,14-15,17,19,24H,2-4,6,11-13,16H2,1H3,(H,25,26).
What are the key properties of 5-(3-benzylnonyl)-2-hydroxybenzoic acid?
5-(3-benzylnonyl)-2-hydroxybenzoic acid has a molecular weight of 354.49 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzylnonyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 67924694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).