1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane

C21H34ClF — CID 129308666

IUPAC1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane
SMILESC=C/C=C(\C=C(/CCC)CCCC)CCC1CCCC(Cl)C1F
InChIInChI=1S/C21H34ClF/c1-4-7-11-17(9-5-2)16-18(10-6-3)14-15-19-12-8-13-20(22)21(19)23/h6,10,16,19-21H,3-5,7-9,11-15H2,1-2H3/b17-16+,18-10-
InChIKeyJBBNHEGUICKIDT-RESWCAQJSA-N
MW340.95 g/mol
LogP7.54
Rot. Bonds10

About 1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane

1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane (PubChem CID 129308666) has the molecular formula C21H34ClF and a molecular weight of 340.95 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane
PubChem CID129308666
Molecular FormulaC21H34ClF
Molecular Weight340.95 g/mol
Exact Mass340.23
IUPAC Name1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane
SMILESC=C/C=C(\C=C(/CCC)CCCC)CCC1CCCC(Cl)C1F
InChIInChI=1S/C21H34ClF/c1-4-7-11-17(9-5-2)16-18(10-6-3)14-15-19-12-8-13-20(22)21(19)23/h6,10,16,19-21H,3-5,7-9,11-15H2,1-2H3/b17-16+,18-10-
InChIKeyJBBNHEGUICKIDT-RESWCAQJSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.95
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane?
The IUPAC name of 1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane (CID 129308666) is 1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane.
What is the SMILES notation for 1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane?
The canonical SMILES for 1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane is C=C/C=C(\C=C(/CCC)CCCC)CCC1CCCC(Cl)C1F.
What is the InChIKey of 1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane?
The InChIKey is JBBNHEGUICKIDT-RESWCAQJSA-N. The full InChI is InChI=1S/C21H34ClF/c1-4-7-11-17(9-5-2)16-18(10-6-3)14-15-19-12-8-13-20(22)21(19)23/h6,10,16,19-21H,3-5,7-9,11-15H2,1-2H3/b17-16+,18-10-.
What are the key properties of 1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane?
1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane has a molecular weight of 340.95 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-[(E,3Z)-3-prop-2-enylidene-5-propylnon-4-enyl]cyclohexane is sourced from PubChem (CID 129308666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).