2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid

C16H22O5 — CID 86198434

IUPAC2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid
SMILESCCCCCC(=O)Cc1cc(OC)cc(OC)c1C(=O)O
InChIInChI=1S/C16H22O5/c1-4-5-6-7-12(17)8-11-9-13(20-2)10-14(21-3)15(11)16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
InChIKeyUYVVJWJPGAALNV-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.09
Rot. Bonds9

About 2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid

2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid (PubChem CID 86198434) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid.

Molecular Properties

Compound Name2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid
PubChem CID86198434
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid
SMILESCCCCCC(=O)Cc1cc(OC)cc(OC)c1C(=O)O
InChIInChI=1S/C16H22O5/c1-4-5-6-7-12(17)8-11-9-13(20-2)10-14(21-3)15(11)16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
InChIKeyUYVVJWJPGAALNV-UHFFFAOYSA-N
XLogP3.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid
CID 11734682
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid
CID 163039577
1-(3,5-dimethoxyphenyl)heptadecan-2-one
CID 10916163
1-(2-methoxyphenyl)undecan-2-one
CID 63409598
1-(2-methoxy-5-methylphenyl)nonan-2-one
CID 114965759
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
1-(5-chloro-2-methoxyphenyl)undecan-2-one
CID 114968573
1-(5-bromo-2-methoxyphenyl)decan-2-one
CID 114964534
2-hept-6-enyl-4,6-dimethoxybenzoic acid
CID 134858465
1-(3-methoxyphenyl)heptan-2-one
CID 61056670

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid?
The IUPAC name of 2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid (CID 86198434) is 2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid.
What is the SMILES notation for 2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid?
The canonical SMILES for 2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid is CCCCCC(=O)Cc1cc(OC)cc(OC)c1C(=O)O.
What is the InChIKey of 2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid?
The InChIKey is UYVVJWJPGAALNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-5-6-7-12(17)8-11-9-13(20-2)10-14(21-3)15(11)16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid?
2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid is sourced from PubChem (CID 86198434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).