ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane

C27H42FNO — CID 142118148

IUPACethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane
SMILESC=CC(/C=C(\C(C)=O)C1=CC(C)C=C1F)=C(/C)N=C(C)C.CC.CC1CCCCC1
InChIInChI=1S/C18H22FNO.C7H14.C2H6/c1-7-15(13(5)20-11(2)3)10-16(14(6)21)17-8-12(4)9-18(17)19;1-7-5-3-2-4-6-7;1-2/h7-10,12H,1H2,2-6H3;7H,2-6H2,1H3;1-2H3/b15-13+,16-10+;;
InChIKeyGMWWOXXWSOFTRL-TWOFCNAISA-N
MW415.64 g/mol
LogP8.48
Rot. Bonds5

About ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane

ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane (PubChem CID 142118148) has the molecular formula C27H42FNO and a molecular weight of 415.64 g/mol. Its IUPAC name is ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane.

Molecular Properties

Compound Nameethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane
PubChem CID142118148
Molecular FormulaC27H42FNO
Molecular Weight415.64 g/mol
Exact Mass415.33
IUPAC Nameethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane
SMILESC=CC(/C=C(\C(C)=O)C1=CC(C)C=C1F)=C(/C)N=C(C)C.CC.CC1CCCCC1
InChIInChI=1S/C18H22FNO.C7H14.C2H6/c1-7-15(13(5)20-11(2)3)10-16(14(6)21)17-8-12(4)9-18(17)19;1-7-5-3-2-4-6-7;1-2/h7-10,12H,1H2,2-6H3;7H,2-6H2,1H3;1-2H3/b15-13+,16-10+;;
InChIKeyGMWWOXXWSOFTRL-TWOFCNAISA-N
XLogP8.48
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.64
LogP ≤ 58.48
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

(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one
CID 142118149

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane?
The IUPAC name of ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane (CID 142118148) is ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane.
What is the SMILES notation for ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane?
The canonical SMILES for ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane is C=CC(/C=C(\C(C)=O)C1=CC(C)C=C1F)=C(/C)N=C(C)C.CC.CC1CCCCC1.
What is the InChIKey of ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane?
The InChIKey is GMWWOXXWSOFTRL-TWOFCNAISA-N. The full InChI is InChI=1S/C18H22FNO.C7H14.C2H6/c1-7-15(13(5)20-11(2)3)10-16(14(6)21)17-8-12(4)9-18(17)19;1-7-5-3-2-4-6-7;1-2/h7-10,12H,1H2,2-6H3;7H,2-6H2,1H3;1-2H3/b15-13+,16-10+;;.
What are the key properties of ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane?
ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane has a molecular weight of 415.64 g/mol, XLogP of 8.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane is sourced from PubChem (CID 142118148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).