ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one

C17H31NO — CID 177053924

IUPACethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one
SMILESC=C/C(C(=O)CCC(C)CCC)=C(C)\C=N\C.CC
InChIInChI=1S/C15H25NO.C2H6/c1-6-8-12(3)9-10-15(17)14(7-2)13(4)11-16-5;1-2/h7,11-12H,2,6,8-10H2,1,3-5H3;1-2H3/b14-13+,16-11+;
InChIKeyFEQHHVQNRXLTEH-UPOWGJHESA-N
MW265.44 g/mol
LogP5.00
Rot. Bonds8

About ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one

ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one (PubChem CID 177053924) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one.

Molecular Properties

Compound Nameethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one
PubChem CID177053924
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Nameethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one
SMILESC=C/C(C(=O)CCC(C)CCC)=C(C)\C=N\C.CC
InChIInChI=1S/C15H25NO.C2H6/c1-6-8-12(3)9-10-15(17)14(7-2)13(4)11-16-5;1-2/h7,11-12H,2,6,8-10H2,1,3-5H3;1-2H3/b14-13+,16-11+;
InChIKeyFEQHHVQNRXLTEH-UPOWGJHESA-N
XLogP5.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one?
The IUPAC name of ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one (CID 177053924) is ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one.
What is the SMILES notation for ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one?
The canonical SMILES for ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one is C=C/C(C(=O)CCC(C)CCC)=C(C)\C=N\C.CC.
What is the InChIKey of ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one?
The InChIKey is FEQHHVQNRXLTEH-UPOWGJHESA-N. The full InChI is InChI=1S/C15H25NO.C2H6/c1-6-8-12(3)9-10-15(17)14(7-2)13(4)11-16-5;1-2/h7,11-12H,2,6,8-10H2,1,3-5H3;1-2H3/b14-13+,16-11+;.
What are the key properties of ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one?
ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one has a molecular weight of 265.44 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one is sourced from PubChem (CID 177053924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).