(1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one

C20H32O2 — CID 163502339

IUPAC(1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one
SMILESCC(=O)C1C/C(=C/C(=O)C(C)C2CCCCC2)CC(C)(C)C1
InChIInChI=1S/C20H32O2/c1-14(17-8-6-5-7-9-17)19(22)11-16-10-18(15(2)21)13-20(3,4)12-16/h11,14,17-18H,5-10,12-13H2,1-4H3/b16-11-
InChIKeyCVVBODNJKPRGAD-WJDWOHSUSA-N
MW304.47 g/mol
LogP5.11
Rot. Bonds4

About (1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one

(1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one (PubChem CID 163502339) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one.

Molecular Properties

Compound Name(1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one
PubChem CID163502339
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one
SMILESCC(=O)C1C/C(=C/C(=O)C(C)C2CCCCC2)CC(C)(C)C1
InChIInChI=1S/C20H32O2/c1-14(17-8-6-5-7-9-17)19(22)11-16-10-18(15(2)21)13-20(3,4)12-16/h11,14,17-18H,5-10,12-13H2,1-4H3/b16-11-
InChIKeyCVVBODNJKPRGAD-WJDWOHSUSA-N
XLogP5.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one?
The IUPAC name of (1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one (CID 163502339) is (1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one.
What is the SMILES notation for (1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one?
The canonical SMILES for (1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one is CC(=O)C1C/C(=C/C(=O)C(C)C2CCCCC2)CC(C)(C)C1.
What is the InChIKey of (1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one?
The InChIKey is CVVBODNJKPRGAD-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(17-8-6-5-7-9-17)19(22)11-16-10-18(15(2)21)13-20(3,4)12-16/h11,14,17-18H,5-10,12-13H2,1-4H3/b16-11-.
What are the key properties of (1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one?
(1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one has a molecular weight of 304.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(5-acetyl-3,3-dimethylcyclohexylidene)-3-cyclohexylbutan-2-one is sourced from PubChem (CID 163502339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).