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

C32H56FNO3 — CID 144956091

IUPACethane;(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
SMILESC/C=C(F)\C=C(/C)C(C)=O.C/C=C(\C)CCCC(C)=O.C/C=C\C(=N/C)C(=O)C(CCC)CCC.CC
InChIInChI=1S/C13H23NO.C9H16O.C8H11FO.C2H6/c1-5-8-11(9-6-2)13(15)12(14-4)10-7-3;1-4-8(2)6-5-7-9(3)10;1-4-8(9)5-6(2)7(3)10;1-2/h7,10-11H,5-6,8-9H2,1-4H3;4H,5-7H2,1-3H3;4-5H,1-3H3;1-2H3/b10-7-,14-12+;8-4+;6-5+,8-4+;
InChIKeyHVIKWTZRYTZTJX-WWQIWFRYSA-N
MW521.80 g/mol
LogP9.55
Rot. Bonds13

About 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

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 (PubChem CID 144956091) has the molecular formula C32H56FNO3 and a molecular weight of 521.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID144956091
Molecular FormulaC32H56FNO3
Molecular Weight521.80 g/mol
Exact Mass521.42
IUPAC Nameethane;(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
SMILESC/C=C(F)\C=C(/C)C(C)=O.C/C=C(\C)CCCC(C)=O.C/C=C\C(=N/C)C(=O)C(CCC)CCC.CC
InChIInChI=1S/C13H23NO.C9H16O.C8H11FO.C2H6/c1-5-8-11(9-6-2)13(15)12(14-4)10-7-3;1-4-8(2)6-5-7-9(3)10;1-4-8(9)5-6(2)7(3)10;1-2/h7,10-11H,5-6,8-9H2,1-4H3;4H,5-7H2,1-3H3;4-5H,1-3H3;1-2H3/b10-7-,14-12+;8-4+;6-5+,8-4+;
InChIKeyHVIKWTZRYTZTJX-WWQIWFRYSA-N
XLogP9.55
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.80
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-(6-Methylcyclohexa-1,3-dien-1-yl)-2-methyliminopropan-1-one
CID 143466739
2-[C-[(1Z,3E)-2,3-dimethylhexa-1,3,5-trienyl]-N-penta-2,3-dien-2-ylcarbonimidoyl]-4-[(2Z,5Z)-3,4-dimethylocta-2,5,7-trienyl]-5-methylcyclopent-4-ene-1,3-dione;ethane;ethene
CID 144445065
methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one
CID 144956130
ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane
CID 177053627
2-[C-[(1Z,3E)-2,3-dimethylhexa-1,3,5-trienyl]-N-penta-2,3-dien-2-ylcarbonimidoyl]-4-[(2Z,5Z)-3,4-dimethylocta-2,5,7-trienyl]-5-methylcyclopent-4-ene-1,3-dione
CID 144445066
CID 168906029
CID 168906029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(F)\C=C(/C)C(C)=O.C/C=C(\C)CCCC(C)=O.C/C=C\C(=N/C)C(=O)C(CCC)CCC.CC.
What is the InChIKey of 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?
The InChIKey is HVIKWTZRYTZTJX-WWQIWFRYSA-N. The full InChI is InChI=1S/C13H23NO.C9H16O.C8H11FO.C2H6/c1-5-8-11(9-6-2)13(15)12(14-4)10-7-3;1-4-8(2)6-5-7-9(3)10;1-4-8(9)5-6(2)7(3)10;1-2/h7,10-11H,5-6,8-9H2,1-4H3;4H,5-7H2,1-3H3;4-5H,1-3H3;1-2H3/b10-7-,14-12+;8-4+;6-5+,8-4+;.
What are the key properties of 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?
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 has a molecular weight of 521.80 g/mol, XLogP of 9.55, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144956091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).