3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one

C22H36O2 — CID 166800403

IUPAC3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one
SMILESC/C(=C\CC1=CC(O)CCC1)CC1CC(=O)CC(CCC(C)C)C1
InChIInChI=1S/C22H36O2/c1-16(2)7-9-19-12-20(15-22(24)14-19)11-17(3)8-10-18-5-4-6-21(23)13-18/h8,13,16,19-21,23H,4-7,9-12,14-15H2,1-3H3/b17-8+
InChIKeyCLARUKAPLIBQGJ-CAOOACKPSA-N
MW332.53 g/mol
LogP5.61
Rot. Bonds7

About 3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one

3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one (PubChem CID 166800403) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one
PubChem CID166800403
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one
SMILESC/C(=C\CC1=CC(O)CCC1)CC1CC(=O)CC(CCC(C)C)C1
InChIInChI=1S/C22H36O2/c1-16(2)7-9-19-12-20(15-22(24)14-19)11-17(3)8-10-18-5-4-6-21(23)13-18/h8,13,16,19-21,23H,4-7,9-12,14-15H2,1-3H3/b17-8+
InChIKeyCLARUKAPLIBQGJ-CAOOACKPSA-N
XLogP5.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
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-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one?
The IUPAC name of 3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one (CID 166800403) is 3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one.
What is the SMILES notation for 3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one?
The canonical SMILES for 3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one is C/C(=C\CC1=CC(O)CCC1)CC1CC(=O)CC(CCC(C)C)C1.
What is the InChIKey of 3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one?
The InChIKey is CLARUKAPLIBQGJ-CAOOACKPSA-N. The full InChI is InChI=1S/C22H36O2/c1-16(2)7-9-19-12-20(15-22(24)14-19)11-17(3)8-10-18-5-4-6-21(23)13-18/h8,13,16,19-21,23H,4-7,9-12,14-15H2,1-3H3/b17-8+.
What are the key properties of 3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one?
3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one has a molecular weight of 332.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-(3-hydroxycyclohexen-1-yl)-2-methylbut-2-enyl]-5-(3-methylbutyl)cyclohexan-1-one is sourced from PubChem (CID 166800403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).