1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene

C34H48 — CID 90889920

IUPAC1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
SMILESCC=CCCC1CCC(CCc2ccc(C3CCC(C[C@H](C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C34H48/c1-3-4-6-9-28-12-14-29(15-13-28)16-17-30-18-22-33(23-19-30)34-24-20-31(21-25-34)26-27(2)32-10-7-5-8-11-32/h3-5,7-8,10-11,18-19,22-23,27-29,31,34H,6,9,12-17,20-21,24-26H2,1-2H3/t27-,28?,29?,31?,34?/m0/s1
InChIKeyJWWSKZBJFFFTSP-PKVCACJISA-N
MW456.76 g/mol
LogP10.25
Rot. Bonds10

About 1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene

1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene (PubChem CID 90889920) has the molecular formula C34H48 and a molecular weight of 456.76 g/mol. Its IUPAC name is 1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
PubChem CID90889920
Molecular FormulaC34H48
Molecular Weight456.76 g/mol
Exact Mass456.38
IUPAC Name1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
SMILESCC=CCCC1CCC(CCc2ccc(C3CCC(C[C@H](C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C34H48/c1-3-4-6-9-28-12-14-29(15-13-28)16-17-30-18-22-33(23-19-30)34-24-20-31(21-25-34)26-27(2)32-10-7-5-8-11-32/h3-5,7-8,10-11,18-19,22-23,27-29,31,34H,6,9,12-17,20-21,24-26H2,1-2H3/t27-,28?,29?,31?,34?/m0/s1
InChIKeyJWWSKZBJFFFTSP-PKVCACJISA-N
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 510.25
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)-pent-3-enyl]-4-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene
CID 21052664
1-[(E)-pent-3-enyl]-4-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]benzene
CID 58698248
1-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]-4-propylbenzene
CID 58698224
[(2S)-1-[4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]cyclohexyl]propan-2-yl]benzene
CID 91009695
[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699211
1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
CID 58698580
2-fluoro-1-pent-3-enyl-4-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 91059235
1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 91318136
1-methyl-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene
CID 163627062
2-fluoro-1-pent-3-enyl-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]phenyl]benzene
CID 90730414
2-fluoro-1-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene
CID 58699346
1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 58698753

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?
The IUPAC name of 1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene (CID 90889920) is 1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene.
What is the SMILES notation for 1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?
The canonical SMILES for 1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene is CC=CCCC1CCC(CCc2ccc(C3CCC(C[C@H](C)c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of 1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?
The InChIKey is JWWSKZBJFFFTSP-PKVCACJISA-N. The full InChI is InChI=1S/C34H48/c1-3-4-6-9-28-12-14-29(15-13-28)16-17-30-18-22-33(23-19-30)34-24-20-31(21-25-34)26-27(2)32-10-7-5-8-11-32/h3-5,7-8,10-11,18-19,22-23,27-29,31,34H,6,9,12-17,20-21,24-26H2,1-2H3/t27-,28?,29?,31?,34?/m0/s1.
What are the key properties of 1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene?
1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene has a molecular weight of 456.76 g/mol, XLogP of 10.25, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene is sourced from PubChem (CID 90889920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).