1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene

C27H40F2 — CID 130352097

IUPAC1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESC=CCCc1ccc(CCC2CCC(C3CCC(CCC)C(F)(F)C3)CC2)cc1
InChIInChI=1S/C27H40F2/c1-3-5-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-19-26(6-4-2)27(28,29)20-25/h3,8-11,23-26H,1,4-7,12-20H2,2H3
InChIKeyMYVCKIBGMGVQQR-UHFFFAOYSA-N
MW402.61 g/mol
LogP8.40
Rot. Bonds9

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

1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene (PubChem CID 130352097) has the molecular formula C27H40F2 and a molecular weight of 402.61 g/mol. Its IUPAC name is 1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene
PubChem CID130352097
Molecular FormulaC27H40F2
Molecular Weight402.61 g/mol
Exact Mass402.31
IUPAC Name1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESC=CCCc1ccc(CCC2CCC(C3CCC(CCC)C(F)(F)C3)CC2)cc1
InChIInChI=1S/C27H40F2/c1-3-5-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-19-26(6-4-2)27(28,29)20-25/h3,8-11,23-26H,1,4-7,12-20H2,2H3
InChIKeyMYVCKIBGMGVQQR-UHFFFAOYSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.61
LogP ≤ 58.40
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-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-4-chlorobenzene
CID 19380347
2-but-3-enyl-6-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139862828
1-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-4-ethylbenzene
CID 139604028
1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene
CID 139753529
1-[(E)-4-fluorobut-3-enyl]-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 19798745
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[4-(fluoromethyl)phenyl]benzene
CID 21265275
1-but-3-enyl-4-[(E)-4-[4-(4-ethyl-2,2-difluorocyclohexyl)cyclohexyl]but-3-enyl]benzene
CID 130352227
1-but-3-enyl-4-[2-[4-[[2,2-difluoro-4-(trifluoromethyl)cyclohexyl]oxy-difluoromethyl]cyclohexyl]ethyl]benzene
CID 130355787
2-(4-but-3-enylphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837290
2-[4-(4-propylcyclohexyl)cyclohexyl]ethylbenzene
CID 22157204
2-(4-but-3-enylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837107
1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene
CID 130352091

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene (CID 130352097) is 1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene is C=CCCc1ccc(CCC2CCC(C3CCC(CCC)C(F)(F)C3)CC2)cc1.
What is the InChIKey of 1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene?
The InChIKey is MYVCKIBGMGVQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2/c1-3-5-7-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-19-26(6-4-2)27(28,29)20-25/h3,8-11,23-26H,1,4-7,12-20H2,2H3.
What are the key properties of 1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene?
1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene has a molecular weight of 402.61 g/mol, XLogP of 8.40, 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-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 130352097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).