1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane

C15H22F2O — CID 143266158

IUPAC1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane
SMILESC=C/C(=C\C=C\C(F)(F)OC)C1CCC(C)CC1
InChIInChI=1S/C15H22F2O/c1-4-13(6-5-11-15(16,17)18-3)14-9-7-12(2)8-10-14/h4-6,11-12,14H,1,7-10H2,2-3H3/b11-5+,13-6+
InChIKeyAQQKAIZYTWJTSK-LRPJOWSMSA-N
MW256.34 g/mol
LogP4.72
Rot. Bonds5

About 1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane

1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane (PubChem CID 143266158) has the molecular formula C15H22F2O and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane
PubChem CID143266158
Molecular FormulaC15H22F2O
Molecular Weight256.34 g/mol
Exact Mass256.16
IUPAC Name1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane
SMILESC=C/C(=C\C=C\C(F)(F)OC)C1CCC(C)CC1
InChIInChI=1S/C15H22F2O/c1-4-13(6-5-11-15(16,17)18-3)14-9-7-12(2)8-10-14/h4-6,11-12,14H,1,7-10H2,2-3H3/b11-5+,13-6+
InChIKeyAQQKAIZYTWJTSK-LRPJOWSMSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Propylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 53788398
2-(4-Ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56611013
2-(4-Hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56611573
2-(4-Pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56611649
2-(4-Heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56612566
2-(4-Ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56615634
2-(4-Butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56617994
2-(4-Octylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56622213
5-(1,1,2,2,3-Pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 56622466
2-(4-Octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56624612
5-(1,1,2,2,3-Pentafluoropropoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 56627509
2-(4-Hexylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56631371

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
The IUPAC name of 1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane (CID 143266158) is 1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane.
What is the SMILES notation for 1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
The canonical SMILES for 1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane is C=C/C(=C\C=C\C(F)(F)OC)C1CCC(C)CC1.
What is the InChIKey of 1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
The InChIKey is AQQKAIZYTWJTSK-LRPJOWSMSA-N. The full InChI is InChI=1S/C15H22F2O/c1-4-13(6-5-11-15(16,17)18-3)14-9-7-12(2)8-10-14/h4-6,11-12,14H,1,7-10H2,2-3H3/b11-5+,13-6+.
What are the key properties of 1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane?
1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane has a molecular weight of 256.34 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-7,7-difluoro-7-methoxyhepta-1,3,5-trien-3-yl]-4-methylcyclohexane is sourced from PubChem (CID 143266158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).