2-hept-6-enoxy-5-methylbenzoic acid

C15H20O3 — CID 107005947

IUPAC2-hept-6-enoxy-5-methylbenzoic acid
SMILESC=CCCCCCOc1ccc(C)cc1C(=O)O
InChIInChI=1S/C15H20O3/c1-3-4-5-6-7-10-18-14-9-8-12(2)11-13(14)15(16)17/h3,8-9,11H,1,4-7,10H2,2H3,(H,16,17)
InChIKeyRZHDGQKEWUEBJK-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.82
Rot. Bonds8

About 2-hept-6-enoxy-5-methylbenzoic acid

2-hept-6-enoxy-5-methylbenzoic acid (PubChem CID 107005947) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-hept-6-enoxy-5-methylbenzoic acid.

Molecular Properties

Compound Name2-hept-6-enoxy-5-methylbenzoic acid
PubChem CID107005947
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-hept-6-enoxy-5-methylbenzoic acid
SMILESC=CCCCCCOc1ccc(C)cc1C(=O)O
InChIInChI=1S/C15H20O3/c1-3-4-5-6-7-10-18-14-9-8-12(2)11-13(14)15(16)17/h3,8-9,11H,1,4-7,10H2,2H3,(H,16,17)
InChIKeyRZHDGQKEWUEBJK-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5-methyl-2-nonoxybenzoic acid
CID 63463067
2-(2-fluoroethoxy)-5-methylbenzoic acid
CID 51357094
methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
4-chloro-2-hept-6-enoxybenzoic acid
CID 107005942
1-(5-fluoro-2-hept-6-enoxyphenyl)ethanone
CID 107007278
2-hept-6-enoxy-5-methylbenzenesulfonyl chloride
CID 107006365
2-pent-4-enoxy-5-sulfamoylbenzoic acid
CID 79114371
2-but-3-ynoxy-5-methylbenzoic acid
CID 61379839
2,4-dimethyl-1-pent-4-enoxybenzene
CID 64763519
1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane
CID 160931073
1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
CID 43504846

Frequently Asked Questions

What is the IUPAC name of 2-hept-6-enoxy-5-methylbenzoic acid?
The IUPAC name of 2-hept-6-enoxy-5-methylbenzoic acid (CID 107005947) is 2-hept-6-enoxy-5-methylbenzoic acid.
What is the SMILES notation for 2-hept-6-enoxy-5-methylbenzoic acid?
The canonical SMILES for 2-hept-6-enoxy-5-methylbenzoic acid is C=CCCCCCOc1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-hept-6-enoxy-5-methylbenzoic acid?
The InChIKey is RZHDGQKEWUEBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-5-6-7-10-18-14-9-8-12(2)11-13(14)15(16)17/h3,8-9,11H,1,4-7,10H2,2H3,(H,16,17).
What are the key properties of 2-hept-6-enoxy-5-methylbenzoic acid?
2-hept-6-enoxy-5-methylbenzoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-6-enoxy-5-methylbenzoic acid is sourced from PubChem (CID 107005947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).