ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone

C27H39F3O — CID 143379628

IUPACethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
SMILESC=C/C=C\C(=C/C)C1CCC(C)CC1.CC.CC(=O)c1ccc(C(C)C(F)(F)F)cc1
InChIInChI=1S/C14H22.C11H11F3O.C2H6/c1-4-6-7-13(5-2)14-10-8-12(3)9-11-14;1-7(11(12,13)14)9-3-5-10(6-4-9)8(2)15;1-2/h4-7,12,14H,1,8-11H2,2-3H3;3-7H,1-2H3;1-2H3/b7-6-,13-5+;;
InChIKeyFEUYJWYHYLODNN-QHJHKYGQSA-N
MW436.60 g/mol
LogP9.08
Rot. Bonds5

About ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone

ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone (PubChem CID 143379628) has the molecular formula C27H39F3O and a molecular weight of 436.60 g/mol. Its IUPAC name is ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Nameethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
PubChem CID143379628
Molecular FormulaC27H39F3O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Nameethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone
SMILESC=C/C=C\C(=C/C)C1CCC(C)CC1.CC.CC(=O)c1ccc(C(C)C(F)(F)F)cc1
InChIInChI=1S/C14H22.C11H11F3O.C2H6/c1-4-6-7-13(5-2)14-10-8-12(3)9-11-14;1-7(11(12,13)14)9-3-5-10(6-4-9)8(2)15;1-2/h4-7,12,14H,1,8-11H2,2-3H3;3-7H,1-2H3;1-2H3/b7-6-,13-5+;;
InChIKeyFEUYJWYHYLODNN-QHJHKYGQSA-N
XLogP9.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
The IUPAC name of ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone (CID 143379628) is ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone.
What is the SMILES notation for ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
The canonical SMILES for ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone is C=C/C=C\C(=C/C)C1CCC(C)CC1.CC.CC(=O)c1ccc(C(C)C(F)(F)F)cc1.
What is the InChIKey of ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
The InChIKey is FEUYJWYHYLODNN-QHJHKYGQSA-N. The full InChI is InChI=1S/C14H22.C11H11F3O.C2H6/c1-4-6-7-13(5-2)14-10-8-12(3)9-11-14;1-7(11(12,13)14)9-3-5-10(6-4-9)8(2)15;1-2/h4-7,12,14H,1,8-11H2,2-3H3;3-7H,1-2H3;1-2H3/b7-6-,13-5+;;.
What are the key properties of ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone?
ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone has a molecular weight of 436.60 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]-4-methylcyclohexane;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 143379628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).