1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene

C28H40F2 — CID 130352227

IUPAC1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene
SMILESC=CCCc1ccc(CC/C=C/C2CCC(C3CCC(CC)CC3(F)F)CC2)cc1
InChIInChI=1S/C28H40F2/c1-3-5-8-23-11-13-24(14-12-23)9-6-7-10-25-15-18-26(19-16-25)27-20-17-22(4-2)21-28(27,29)30/h3,7,10-14,22,25-27H,1,4-6,8-9,15-21H2,2H3/b10-7+
InChIKeyCFYNNGWQFHNXFB-JXMROGBWSA-N
MW414.62 g/mol
LogP8.56
Rot. Bonds9

About 1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene

1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene (PubChem CID 130352227) has the molecular formula C28H40F2 and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene.

Molecular Properties

Compound Name1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene
PubChem CID130352227
Molecular FormulaC28H40F2
Molecular Weight414.62 g/mol
Exact Mass414.31
IUPAC Name1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene
SMILESC=CCCc1ccc(CC/C=C/C2CCC(C3CCC(CC)CC3(F)F)CC2)cc1
InChIInChI=1S/C28H40F2/c1-3-5-8-23-11-13-24(14-12-23)9-6-7-10-25-15-18-26(19-16-25)27-20-17-22(4-2)21-28(27,29)30/h3,7,10-14,22,25-27H,1,4-6,8-9,15-21H2,2H3/b10-7+
InChIKeyCFYNNGWQFHNXFB-JXMROGBWSA-N
XLogP8.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-[4-(4-ethenyl-2,2-difluorocyclohexyl)cyclohexyl]ethenyl]-4-propylbenzene
CID 130352205
1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 130352097
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 54022036
[(E)-4-cyclopropylbut-3-enyl]benzene
CID 169432340
1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene
CID 67677298
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
1-but-3-enyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 161061804
3-(4-hexa-1,5-dienylcyclohexyl)propylbenzene
CID 57017107
1-[4-[(E)-4-(2,2-difluoro-4-propylcyclohexyl)but-1-enyl]cyclohexyl]-4-ethylbenzene
CID 130352201
4-(4-but-3-enylphenyl)-1-(4-ethylcyclohexyl)-2-fluorobenzene
CID 139749384
4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile
CID 67786658

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene?
The IUPAC name of 1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene (CID 130352227) is 1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene.
What is the SMILES notation for 1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene?
The canonical SMILES for 1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene is C=CCCc1ccc(CC/C=C/C2CCC(C3CCC(CC)CC3(F)F)CC2)cc1.
What is the InChIKey of 1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene?
The InChIKey is CFYNNGWQFHNXFB-JXMROGBWSA-N. The full InChI is InChI=1S/C28H40F2/c1-3-5-8-23-11-13-24(14-12-23)9-6-7-10-25-15-18-26(19-16-25)27-20-17-22(4-2)21-28(27,29)30/h3,7,10-14,22,25-27H,1,4-6,8-9,15-21H2,2H3/b10-7+.
What are the key properties of 1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene?
1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene has a molecular weight of 414.62 g/mol, XLogP of 8.56, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene is sourced from PubChem (CID 130352227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).