3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid

C15H24O3 — CID 162944174

IUPAC3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
SMILESCC(C)=CCCC(C)C1CCC(C(=O)O)=CC1O
InChIInChI=1S/C15H24O3/c1-10(2)5-4-6-11(3)13-8-7-12(15(17)18)9-14(13)16/h5,9,11,13-14,16H,4,6-8H2,1-3H3,(H,17,18)
InChIKeyAJYXUNWZABAKQI-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.15
Rot. Bonds5

About 3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid

3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid (PubChem CID 162944174) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
PubChem CID162944174
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
SMILESCC(C)=CCCC(C)C1CCC(C(=O)O)=CC1O
InChIInChI=1S/C15H24O3/c1-10(2)5-4-6-11(3)13-8-7-12(15(17)18)9-14(13)16/h5,9,11,13-14,16H,4,6-8H2,1-3H3,(H,17,18)
InChIKeyAJYXUNWZABAKQI-UHFFFAOYSA-N
XLogP3.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of 3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid (CID 162944174) is 3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid is CC(C)=CCCC(C)C1CCC(C(=O)O)=CC1O.
What is the InChIKey of 3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid?
The InChIKey is AJYXUNWZABAKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)5-4-6-11(3)13-8-7-12(15(17)18)9-14(13)16/h5,9,11,13-14,16H,4,6-8H2,1-3H3,(H,17,18).
What are the key properties of 3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid?
3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 162944174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).