2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid

C15H20O2 — CID 70251961

IUPAC2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid
SMILESCCCC/C=C(/C)c1c(C)cccc1C(=O)O
InChIInChI=1S/C15H20O2/c1-4-5-6-8-11(2)14-12(3)9-7-10-13(14)15(16)17/h7-10H,4-6H2,1-3H3,(H,16,17)/b11-8-
InChIKeyREOIVSBNPXVYFL-FLIBITNWSA-N
MW232.32 g/mol
LogP4.29
Rot. Bonds5

About 2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid

2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid (PubChem CID 70251961) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid
PubChem CID70251961
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid
SMILESCCCC/C=C(/C)c1c(C)cccc1C(=O)O
InChIInChI=1S/C15H20O2/c1-4-5-6-8-11(2)14-12(3)9-7-10-13(14)15(16)17/h7-10H,4-6H2,1-3H3,(H,16,17)/b11-8-
InChIKeyREOIVSBNPXVYFL-FLIBITNWSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-3-methylbenzoic acid
CID 23423450
3-butylphthalic acid;hydrate
CID 174841186
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
CID 21117283
3-butyl-2-carbamoylbenzoic acid
CID 20544630
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135
decane;phthalic acid
CID 158763790
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
2-heptoxy-3-methylbenzoic acid
CID 54560597
3-docosan-11-ylphthalic acid
CID 67127150
1-oct-2-en-2-ylnaphthalene
CID 71332649
3-dodecylphthalic acid
CID 19855185

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid?
The IUPAC name of 2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid (CID 70251961) is 2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid is CCCC/C=C(/C)c1c(C)cccc1C(=O)O.
What is the InChIKey of 2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid?
The InChIKey is REOIVSBNPXVYFL-FLIBITNWSA-N. The full InChI is InChI=1S/C15H20O2/c1-4-5-6-8-11(2)14-12(3)9-7-10-13(14)15(16)17/h7-10H,4-6H2,1-3H3,(H,16,17)/b11-8-.
What are the key properties of 2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid?
2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid has a molecular weight of 232.32 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-hept-2-en-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 70251961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).