3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one

C22H39NO — CID 135135776

IUPAC3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
SMILES[H]/N=C(\CC)C1=C(CCCCCCC)CC(CCC)(CCC)CC1=O
InChIInChI=1S/C22H39NO/c1-5-9-10-11-12-13-18-16-22(14-6-2,15-7-3)17-20(24)21(18)19(23)8-4/h23H,5-17H2,1-4H3/b23-19+
InChIKeyFFBROAXANLMVHW-FCDQGJHFSA-N
MW333.56 g/mol
LogP7.02
Rot. Bonds12

About 3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one

3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one (PubChem CID 135135776) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
PubChem CID135135776
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one
SMILES[H]/N=C(\CC)C1=C(CCCCCCC)CC(CCC)(CCC)CC1=O
InChIInChI=1S/C22H39NO/c1-5-9-10-11-12-13-18-16-22(14-6-2,15-7-3)17-20(24)21(18)19(23)8-4/h23H,5-17H2,1-4H3/b23-19+
InChIKeyFFBROAXANLMVHW-FCDQGJHFSA-N
XLogP7.02
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-heptyl-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-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
The IUPAC name of 3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one (CID 135135776) is 3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one.
What is the SMILES notation for 3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
The canonical SMILES for 3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one is [H]/N=C(\CC)C1=C(CCCCCCC)CC(CCC)(CCC)CC1=O.
What is the InChIKey of 3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
The InChIKey is FFBROAXANLMVHW-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H39NO/c1-5-9-10-11-12-13-18-16-22(14-6-2,15-7-3)17-20(24)21(18)19(23)8-4/h23H,5-17H2,1-4H3/b23-19+.
What are the key properties of 3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one?
3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one has a molecular weight of 333.56 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-2-propanimidoyl-5,5-dipropylcyclohex-2-en-1-one is sourced from PubChem (CID 135135776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).