3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one

C21H35NO — CID 135135722

IUPAC3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
SMILES[H]/N=C(\CC)C1=C(CCCC(=C)C)CC(CCC)(CCC)CC1=O
InChIInChI=1S/C21H35NO/c1-6-12-21(13-7-2)14-17(11-9-10-16(4)5)20(18(22)8-3)19(23)15-21/h22H,4,6-15H2,1-3,5H3/b22-18+
InChIKeyZHUUVMVKKVRMDA-RELWKKBWSA-N
MW317.52 g/mol
LogP6.41
Rot. Bonds10

About 3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one

3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one (PubChem CID 135135722) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
PubChem CID135135722
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
SMILES[H]/N=C(\CC)C1=C(CCCC(=C)C)CC(CCC)(CCC)CC1=O
InChIInChI=1S/C21H35NO/c1-6-12-21(13-7-2)14-17(11-9-10-16(4)5)20(18(22)8-3)19(23)15-21/h22H,4,6-15H2,1-3,5H3/b22-18+
InChIKeyZHUUVMVKKVRMDA-RELWKKBWSA-N
XLogP6.41
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one (CID 135135722) is 3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one is [H]/N=C(\CC)C1=C(CCCC(=C)C)CC(CCC)(CCC)CC1=O.
What is the InChIKey of 3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
The InChIKey is ZHUUVMVKKVRMDA-RELWKKBWSA-N. The full InChI is InChI=1S/C21H35NO/c1-6-12-21(13-7-2)14-17(11-9-10-16(4)5)20(18(22)8-3)19(23)15-21/h22H,4,6-15H2,1-3,5H3/b22-18+.
What are the key properties of 3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one has a molecular weight of 317.52 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpent-4-enyl)-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one is sourced from PubChem (CID 135135722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).