1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane

C19H30F2O — CID 134375159

IUPAC1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane
SMILESC=C(F)/C(=C\C=C(/CF)OCC)C1CCC(CCCC)CC1
InChIInChI=1S/C19H30F2O/c1-4-6-7-16-8-10-17(11-9-16)19(15(3)21)13-12-18(14-20)22-5-2/h12-13,16-17H,3-11,14H2,1-2H3/b18-12+,19-13+
InChIKeyXWHFSXMQARSJMR-KLCVKJMQSA-N
MW312.44 g/mol
LogP6.28
Rot. Bonds9

About 1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane

1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane (PubChem CID 134375159) has the molecular formula C19H30F2O and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane
PubChem CID134375159
Molecular FormulaC19H30F2O
Molecular Weight312.44 g/mol
Exact Mass312.23
IUPAC Name1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane
SMILESC=C(F)/C(=C\C=C(/CF)OCC)C1CCC(CCCC)CC1
InChIInChI=1S/C19H30F2O/c1-4-6-7-16-8-10-17(11-9-16)19(15(3)21)13-12-18(14-20)22-5-2/h12-13,16-17H,3-11,14H2,1-2H3/b18-12+,19-13+
InChIKeyXWHFSXMQARSJMR-KLCVKJMQSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.44
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-Fluoro-1-[4-(methoxymethylidene)cyclohexyl]cyclohexa-1,3-diene
CID 70866784
1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene
CID 71018135
1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane
CID 88953247
1-Ethoxy-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 121476164
1-(4-Ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene
CID 121476167
1-Ethyl-5,5,6,6-tetrafluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene
CID 121476215
1-Ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene
CID 121476221
5,5,6,6-Tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene
CID 121476228
1-Ethoxy-5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 121478605
1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane
CID 126727501
(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene
CID 126727542
1-[(1E,3E,5Z)-4-ethoxy-5,6-difluorohexa-1,3,5-trienyl]-4-(4-methylcyclohexyl)cyclohexane
CID 130373809

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane?
The IUPAC name of 1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane (CID 134375159) is 1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane?
The canonical SMILES for 1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane is C=C(F)/C(=C\C=C(/CF)OCC)C1CCC(CCCC)CC1.
What is the InChIKey of 1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane?
The InChIKey is XWHFSXMQARSJMR-KLCVKJMQSA-N. The full InChI is InChI=1S/C19H30F2O/c1-4-6-7-16-8-10-17(11-9-16)19(15(3)21)13-12-18(14-20)22-5-2/h12-13,16-17H,3-11,14H2,1-2H3/b18-12+,19-13+.
What are the key properties of 1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane?
1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane has a molecular weight of 312.44 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(3Z,5E)-6-ethoxy-2,7-difluorohepta-1,3,5-trien-3-yl]cyclohexane is sourced from PubChem (CID 134375159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).