ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one

C17H35NO — CID 142284399

IUPACethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one
SMILESC/C(=C/C(=O)CC(C)C)NCCCCC(C)C.CC
InChIInChI=1S/C15H29NO.C2H6/c1-12(2)8-6-7-9-16-14(5)11-15(17)10-13(3)4;1-2/h11-13,16H,6-10H2,1-5H3;1-2H3/b14-11-;
InChIKeyRLMBJQRWPOBXKA-IRIIKGHASA-N
MW269.47 g/mol
LogP4.95
Rot. Bonds9

About ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one

ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one (PubChem CID 142284399) has the molecular formula C17H35NO and a molecular weight of 269.47 g/mol. Its IUPAC name is ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one.

Molecular Properties

Compound Nameethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one
PubChem CID142284399
Molecular FormulaC17H35NO
Molecular Weight269.47 g/mol
Exact Mass269.27
IUPAC Nameethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one
SMILESC/C(=C/C(=O)CC(C)C)NCCCCC(C)C.CC
InChIInChI=1S/C15H29NO.C2H6/c1-12(2)8-6-7-9-16-14(5)11-15(17)10-13(3)4;1-2/h11-13,16H,6-10H2,1-5H3;1-2H3/b14-11-;
InChIKeyRLMBJQRWPOBXKA-IRIIKGHASA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-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 ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one?
The IUPAC name of ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one (CID 142284399) is ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one.
What is the SMILES notation for ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one?
The canonical SMILES for ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one is C/C(=C/C(=O)CC(C)C)NCCCCC(C)C.CC.
What is the InChIKey of ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one?
The InChIKey is RLMBJQRWPOBXKA-IRIIKGHASA-N. The full InChI is InChI=1S/C15H29NO.C2H6/c1-12(2)8-6-7-9-16-14(5)11-15(17)10-13(3)4;1-2/h11-13,16H,6-10H2,1-5H3;1-2H3/b14-11-;.
What are the key properties of ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one?
ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one has a molecular weight of 269.47 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-6-methyl-2-(5-methylhexylamino)hept-2-en-4-one is sourced from PubChem (CID 142284399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).