2-hept-6-enyl-4,6-dimethoxybenzoic acid

C16H22O4 — CID 134858465

IUPAC2-hept-6-enyl-4,6-dimethoxybenzoic acid
SMILESC=CCCCCCc1cc(OC)cc(OC)c1C(=O)O
InChIInChI=1S/C16H22O4/c1-4-5-6-7-8-9-12-10-13(19-2)11-14(20-3)15(12)16(17)18/h4,10-11H,1,5-9H2,2-3H3,(H,17,18)
InChIKeyVZXMLJWNATVLLQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.69
Rot. Bonds9

About 2-hept-6-enyl-4,6-dimethoxybenzoic acid

2-hept-6-enyl-4,6-dimethoxybenzoic acid (PubChem CID 134858465) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-hept-6-enyl-4,6-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-hept-6-enyl-4,6-dimethoxybenzoic acid
PubChem CID134858465
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-hept-6-enyl-4,6-dimethoxybenzoic acid
SMILESC=CCCCCCc1cc(OC)cc(OC)c1C(=O)O
InChIInChI=1S/C16H22O4/c1-4-5-6-7-8-9-12-10-13(19-2)11-14(20-3)15(12)16(17)18/h4,10-11H,1,5-9H2,2-3H3,(H,17,18)
InChIKeyVZXMLJWNATVLLQ-UHFFFAOYSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
4-hydroxy-2-methoxy-6-pent-4-enylbenzoic acid
CID 135042472
methyl 2-methoxy-4-(methoxymethoxy)-6-pent-4-enylbenzoate
CID 135024938
1-fluorooct-7-en-2-yl 2,4-dimethoxy-6-prop-2-enylbenzoate
CID 10498050
2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid
CID 86198434
2,6-dimethoxy-4-prop-2-enylbenzoic acid
CID 175319982
18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid
CID 70481548
2,4-dimethoxy-6-pentadec-10-enylphenol
CID 78385594
2-butyl-N,N-diethyl-4,6-dimethoxybenzamide
CID 86164475
(E)-3-(2,4-dimethoxy-6-pent-4-enylphenyl)-2-methyl-6-(4-phenoxyphenyl)hex-2-enenitrile
CID 143970098
2-decyl-6-methoxybenzoic acid
CID 20757679
4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
CID 602882

Frequently Asked Questions

What is the IUPAC name of 2-hept-6-enyl-4,6-dimethoxybenzoic acid?
The IUPAC name of 2-hept-6-enyl-4,6-dimethoxybenzoic acid (CID 134858465) is 2-hept-6-enyl-4,6-dimethoxybenzoic acid.
What is the SMILES notation for 2-hept-6-enyl-4,6-dimethoxybenzoic acid?
The canonical SMILES for 2-hept-6-enyl-4,6-dimethoxybenzoic acid is C=CCCCCCc1cc(OC)cc(OC)c1C(=O)O.
What is the InChIKey of 2-hept-6-enyl-4,6-dimethoxybenzoic acid?
The InChIKey is VZXMLJWNATVLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-5-6-7-8-9-12-10-13(19-2)11-14(20-3)15(12)16(17)18/h4,10-11H,1,5-9H2,2-3H3,(H,17,18).
What are the key properties of 2-hept-6-enyl-4,6-dimethoxybenzoic acid?
2-hept-6-enyl-4,6-dimethoxybenzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-6-enyl-4,6-dimethoxybenzoic acid is sourced from PubChem (CID 134858465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).