2-decyl-6-methoxybenzoic acid

C18H28O3 — CID 20757679

IUPAC2-decyl-6-methoxybenzoic acid
SMILESCCCCCCCCCCc1cccc(OC)c1C(=O)O
InChIInChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-12-15-13-11-14-16(21-2)17(15)18(19)20/h11,13-14H,3-10,12H2,1-2H3,(H,19,20)
InChIKeyXZYAYMRZTRZSTF-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.08
Rot. Bonds11

About 2-decyl-6-methoxybenzoic acid

2-decyl-6-methoxybenzoic acid (PubChem CID 20757679) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-decyl-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-decyl-6-methoxybenzoic acid
PubChem CID20757679
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-decyl-6-methoxybenzoic acid
SMILESCCCCCCCCCCc1cccc(OC)c1C(=O)O
InChIInChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-12-15-13-11-14-16(21-2)17(15)18(19)20/h11,13-14H,3-10,12H2,1-2H3,(H,19,20)
InChIKeyXZYAYMRZTRZSTF-UHFFFAOYSA-N
XLogP5.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.08
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-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-pentylbenzoic acid
CID 67737510
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
2-heptadecyl-6-methoxyphenol
CID 10713705
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
sodium 2-carboxy-3-tetradecylphenolate
CID 101311322
1-methoxy-2-tetradecylbenzene
CID 69169530
(2R,3S)-2-(2-methoxy-6-pentylbenzoyl)oxy-3-methylpentanoic acid
CID 155930906

Frequently Asked Questions

What is the IUPAC name of 2-decyl-6-methoxybenzoic acid?
The IUPAC name of 2-decyl-6-methoxybenzoic acid (CID 20757679) is 2-decyl-6-methoxybenzoic acid.
What is the SMILES notation for 2-decyl-6-methoxybenzoic acid?
The canonical SMILES for 2-decyl-6-methoxybenzoic acid is CCCCCCCCCCc1cccc(OC)c1C(=O)O.
What is the InChIKey of 2-decyl-6-methoxybenzoic acid?
The InChIKey is XZYAYMRZTRZSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-12-15-13-11-14-16(21-2)17(15)18(19)20/h11,13-14H,3-10,12H2,1-2H3,(H,19,20).
What are the key properties of 2-decyl-6-methoxybenzoic acid?
2-decyl-6-methoxybenzoic acid has a molecular weight of 292.42 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-6-methoxybenzoic acid is sourced from PubChem (CID 20757679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).