ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane

C18H35NO — CID 177053627

IUPACethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane
SMILESC=C/C(=C\C(C)=N\C)C(C)=O.CC.CCCC(C)CC
InChIInChI=1S/C9H13NO.C7H16.C2H6/c1-5-9(8(3)11)6-7(2)10-4;1-4-6-7(3)5-2;1-2/h5-6H,1H2,2-4H3;7H,4-6H2,1-3H3;1-2H3/b9-6+,10-7+;;
InChIKeyMDYOAEBJWNKSQB-OUFZTKPXSA-N
MW281.48 g/mol
LogP5.64
Rot. Bonds6

About ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane

ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane (PubChem CID 177053627) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane.

Molecular Properties

Compound Nameethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane
PubChem CID177053627
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Nameethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane
SMILESC=C/C(=C\C(C)=N\C)C(C)=O.CC.CCCC(C)CC
InChIInChI=1S/C9H13NO.C7H16.C2H6/c1-5-9(8(3)11)6-7(2)10-4;1-4-6-7(3)5-2;1-2/h5-6H,1H2,2-4H3;7H,4-6H2,1-3H3;1-2H3/b9-6+,10-7+;;
InChIKeyMDYOAEBJWNKSQB-OUFZTKPXSA-N
XLogP5.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.48
LogP ≤ 55.64
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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Related Compounds

2,2-dimethylhexane;ethane;(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
CID 178058534
(6Z,8Z)-8-ethanimidoyl-3-methyldeca-6,8-dien-5-one;prop-1-ene
CID 141769553
2-Butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one
CID 142121861
(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane
CID 142918252
(3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one
CID 142960647
ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one
CID 143348027
but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene
CID 143377920
1-(6-Methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one
CID 143466739
(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane
CID 143766587
ethane;(3E,5E)-5-fluoro-3-methylhepta-3,5-dien-2-one;(Z)-4-methylimino-6-propylnon-2-en-5-one;(E)-6-methyloct-6-en-2-one
CID 144956091
(3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one
CID 142918166
(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one
CID 142918253

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane?
The IUPAC name of ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane (CID 177053627) is ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane.
What is the SMILES notation for ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane?
The canonical SMILES for ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane is C=C/C(=C\C(C)=N\C)C(C)=O.CC.CCCC(C)CC.
What is the InChIKey of ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane?
The InChIKey is MDYOAEBJWNKSQB-OUFZTKPXSA-N. The full InChI is InChI=1S/C9H13NO.C7H16.C2H6/c1-5-9(8(3)11)6-7(2)10-4;1-4-6-7(3)5-2;1-2/h5-6H,1H2,2-4H3;7H,4-6H2,1-3H3;1-2H3/b9-6+,10-7+;;.
What are the key properties of ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane?
ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane has a molecular weight of 281.48 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane is sourced from PubChem (CID 177053627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).