2,4-dimethoxy-6-pentylbenzoic acid

C14H20O4 — CID 12658769

IUPAC2,4-dimethoxy-6-pentylbenzoic acid
SMILESCCCCCc1cc(OC)cc(OC)c1C(=O)O
InChIInChI=1S/C14H20O4/c1-4-5-6-7-10-8-11(17-2)9-12(18-3)13(10)14(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyZGQDKQGOSJZNGR-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.13
Rot. Bonds7

About 2,4-dimethoxy-6-pentylbenzoic acid

2,4-dimethoxy-6-pentylbenzoic acid (PubChem CID 12658769) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,4-dimethoxy-6-pentylbenzoic acid.

Molecular Properties

Compound Name2,4-dimethoxy-6-pentylbenzoic acid
PubChem CID12658769
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,4-dimethoxy-6-pentylbenzoic acid
SMILESCCCCCc1cc(OC)cc(OC)c1C(=O)O
InChIInChI=1S/C14H20O4/c1-4-5-6-7-10-8-11(17-2)9-12(18-3)13(10)14(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyZGQDKQGOSJZNGR-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.13
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

2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid
CID 86198434
2-hept-6-enyl-4,6-dimethoxybenzoic acid
CID 134858465
2-butyl-N,N-diethyl-4,6-dimethoxybenzamide
CID 86164475
2,4-dimethoxy-6-pentylphenol
CID 13197794
2-decyl-6-methoxybenzoic acid
CID 20757679
4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
CID 602882
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
CID 15559746
4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid
CID 11734682
1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene
CID 156744288
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
2-heptyl-4-methoxybenzoic acid
CID 174870119
2,4-dimethoxy-1-tetradecylbenzene
CID 54383579

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-6-pentylbenzoic acid?
The IUPAC name of 2,4-dimethoxy-6-pentylbenzoic acid (CID 12658769) is 2,4-dimethoxy-6-pentylbenzoic acid.
What is the SMILES notation for 2,4-dimethoxy-6-pentylbenzoic acid?
The canonical SMILES for 2,4-dimethoxy-6-pentylbenzoic acid is CCCCCc1cc(OC)cc(OC)c1C(=O)O.
What is the InChIKey of 2,4-dimethoxy-6-pentylbenzoic acid?
The InChIKey is ZGQDKQGOSJZNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-5-6-7-10-8-11(17-2)9-12(18-3)13(10)14(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2,4-dimethoxy-6-pentylbenzoic acid?
2,4-dimethoxy-6-pentylbenzoic acid has a molecular weight of 252.31 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-6-pentylbenzoic acid is sourced from PubChem (CID 12658769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).