1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane

C68H110F2O — CID 160986284

IUPAC1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane
SMILESC=CC1CCC(C2CCC(CCCCC)CC2)CC1.C=CCCC1CCC(C2CCC(CCC)CC2)CC1.CCCCC1CCC(C2CCC(CCc3cc4ccc(OCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C30H42F2O.2C19H34/c1-3-5-6-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-26-19-25-17-18-27(33-4-2)20-28(25)30(32)29(26)31;1-3-5-6-7-17-10-14-19(15-11-17)18-12-8-16(4-2)9-13-18;1-3-5-7-17-10-14-19(15-11-17)18-12-8-16(6-4-2)9-13-18/h17-24H,3-16H2,1-2H3;4,16-19H,2-3,5-15H2,1H3;3,16-19H,1,4-15H2,2H3
InChIKeyTUADTAUQXKIJMU-UHFFFAOYSA-N
MW981.62 g/mol
LogP21.98
Rot. Bonds21

About 1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane

1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 160986284) has the molecular formula C68H110F2O and a molecular weight of 981.62 g/mol. Its IUPAC name is 1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID160986284
Molecular FormulaC68H110F2O
Molecular Weight981.62 g/mol
Exact Mass980.85
IUPAC Name1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane
SMILESC=CC1CCC(C2CCC(CCCCC)CC2)CC1.C=CCCC1CCC(C2CCC(CCC)CC2)CC1.CCCCC1CCC(C2CCC(CCc3cc4ccc(OCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C30H42F2O.2C19H34/c1-3-5-6-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-26-19-25-17-18-27(33-4-2)20-28(25)30(32)29(26)31;1-3-5-6-7-17-10-14-19(15-11-17)18-12-8-16(4-2)9-13-18;1-3-5-7-17-10-14-19(15-11-17)18-12-8-16(6-4-2)9-13-18/h17-24H,3-16H2,1-2H3;4,16-19H,2-3,5-15H2,1H3;3,16-19H,1,4-15H2,2H3
InChIKeyTUADTAUQXKIJMU-UHFFFAOYSA-N
XLogP21.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.62
LogP ≤ 521.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane with MolForge

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Related Compounds

2-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-6-ethoxy-1-fluoronaphthalene
CID 139863649
3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene
CID 139861865
7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863036
1,2-difluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-7-propylnaphthalene
CID 139860799
1,2-difluoro-7-pentyl-3-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139863451
3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene
CID 139862345
2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139862364
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
CID 154607349
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene
CID 139861474
1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863125
1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139863663
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane (CID 160986284) is 1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane is C=CC1CCC(C2CCC(CCCCC)CC2)CC1.C=CCCC1CCC(C2CCC(CCC)CC2)CC1.CCCCC1CCC(C2CCC(CCc3cc4ccc(OCC)cc4c(F)c3F)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is TUADTAUQXKIJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2O.2C19H34/c1-3-5-6-21-7-12-23(13-8-21)24-14-9-22(10-15-24)11-16-26-19-25-17-18-27(33-4-2)20-28(25)30(32)29(26)31;1-3-5-6-7-17-10-14-19(15-11-17)18-12-8-16(4-2)9-13-18;1-3-5-7-17-10-14-19(15-11-17)18-12-8-16(6-4-2)9-13-18/h17-24H,3-16H2,1-2H3;4,16-19H,2-3,5-15H2,1H3;3,16-19H,1,4-15H2,2H3.
What are the key properties of 1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane?
1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 981.62 g/mol, XLogP of 21.98, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 160986284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).