2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one

C18H33NO — CID 58307951

IUPAC2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one
SMILESC=CCCCC(CCCC=C)(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C18H33NO/c1-7-9-11-13-18(19-16(5)6,14-12-10-8-2)17(20)15(3)4/h7-8,15-16,19H,1-2,9-14H2,3-6H3
InChIKeyOPEQGRUUYQGLCQ-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.66
Rot. Bonds12

About 2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one

2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one (PubChem CID 58307951) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one.

Molecular Properties

Compound Name2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one
PubChem CID58307951
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one
SMILESC=CCCCC(CCCC=C)(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C18H33NO/c1-7-9-11-13-18(19-16(5)6,14-12-10-8-2)17(20)15(3)4/h7-8,15-16,19H,1-2,9-14H2,3-6H3
InChIKeyOPEQGRUUYQGLCQ-UHFFFAOYSA-N
XLogP4.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-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 2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one?
The IUPAC name of 2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one (CID 58307951) is 2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one.
What is the SMILES notation for 2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one?
The canonical SMILES for 2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one is C=CCCCC(CCCC=C)(NC(C)C)C(=O)C(C)C.
What is the InChIKey of 2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one?
The InChIKey is OPEQGRUUYQGLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-7-9-11-13-18(19-16(5)6,14-12-10-8-2)17(20)15(3)4/h7-8,15-16,19H,1-2,9-14H2,3-6H3.
What are the key properties of 2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one?
2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one has a molecular weight of 279.47 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pent-4-enyl-4-(propan-2-ylamino)non-8-en-3-one is sourced from PubChem (CID 58307951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).