2-methoxy-6-(6-phenylhexyl)benzoic acid

C20H24O3 — CID 46735469

IUPAC2-methoxy-6-(6-phenylhexyl)benzoic acid
SMILESCOc1cccc(CCCCCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C20H24O3/c1-23-18-15-9-14-17(19(18)20(21)22)13-8-3-2-5-10-16-11-6-4-7-12-16/h4,6-7,9,11-12,14-15H,2-3,5,8,10,13H2,1H3,(H,21,22)
InChIKeyVHNNPYCCQIFODV-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.74
Rot. Bonds9

About 2-methoxy-6-(6-phenylhexyl)benzoic acid

2-methoxy-6-(6-phenylhexyl)benzoic acid (PubChem CID 46735469) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-methoxy-6-(6-phenylhexyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-6-(6-phenylhexyl)benzoic acid
PubChem CID46735469
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name2-methoxy-6-(6-phenylhexyl)benzoic acid
SMILESCOc1cccc(CCCCCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C20H24O3/c1-23-18-15-9-14-17(19(18)20(21)22)13-8-3-2-5-10-16-11-6-4-7-12-16/h4,6-7,9,11-12,14-15H,2-3,5,8,10,13H2,1H3,(H,21,22)
InChIKeyVHNNPYCCQIFODV-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.74
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(6-phenylhexyl)benzoic acid?
The IUPAC name of 2-methoxy-6-(6-phenylhexyl)benzoic acid (CID 46735469) is 2-methoxy-6-(6-phenylhexyl)benzoic acid.
What is the SMILES notation for 2-methoxy-6-(6-phenylhexyl)benzoic acid?
The canonical SMILES for 2-methoxy-6-(6-phenylhexyl)benzoic acid is COc1cccc(CCCCCCc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-methoxy-6-(6-phenylhexyl)benzoic acid?
The InChIKey is VHNNPYCCQIFODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-23-18-15-9-14-17(19(18)20(21)22)13-8-3-2-5-10-16-11-6-4-7-12-16/h4,6-7,9,11-12,14-15H,2-3,5,8,10,13H2,1H3,(H,21,22).
What are the key properties of 2-methoxy-6-(6-phenylhexyl)benzoic acid?
2-methoxy-6-(6-phenylhexyl)benzoic acid has a molecular weight of 312.41 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(6-phenylhexyl)benzoic acid is sourced from PubChem (CID 46735469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).