[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate

C33H44O2 — CID 58699211

IUPAC[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
SMILESC/C=C/CCC1CCC(OC(=O)c2ccc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C33H44O2/c1-3-4-6-9-26-14-22-32(23-15-26)35-33(34)31-20-18-30(19-21-31)29-16-12-27(13-17-29)24-25(2)28-10-7-5-8-11-28/h3-5,7-8,10-11,18-21,25-27,29,32H,6,9,12-17,22-24H2,1-2H3/b4-3+/t25-,26?,27?,29?,32?/m1/s1
InChIKeyXVLYMFALRWNYJP-CHQWORDNSA-N
MW472.71 g/mol
LogP9.23
Rot. Bonds9

About [4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate

[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate (PubChem CID 58699211) has the molecular formula C33H44O2 and a molecular weight of 472.71 g/mol. Its IUPAC name is [4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate.

Molecular Properties

Compound Name[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
PubChem CID58699211
Molecular FormulaC33H44O2
Molecular Weight472.71 g/mol
Exact Mass472.33
IUPAC Name[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
SMILESC/C=C/CCC1CCC(OC(=O)c2ccc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C33H44O2/c1-3-4-6-9-26-14-22-32(23-15-26)35-33(34)31-20-18-30(19-21-31)29-16-12-27(13-17-29)24-25(2)28-10-7-5-8-11-28/h3-5,7-8,10-11,18-21,25-27,29,32H,6,9,12-17,22-24H2,1-2H3/b4-3+/t25-,26?,27?,29?,32?/m1/s1
InChIKeyXVLYMFALRWNYJP-CHQWORDNSA-N
XLogP9.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate with MolForge

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Related Compounds

(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698956
1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
CID 90889920
[(2S)-1-[4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]cyclohexyl]propan-2-yl]benzene
CID 91009695
(4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 91358689
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699437
1-[(E)-pent-3-enyl]-4-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]benzene
CID 58698248
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
2-fluoro-1-pent-3-enyl-4-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 91059235
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
The IUPAC name of [4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate (CID 58699211) is [4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate.
What is the SMILES notation for [4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
The canonical SMILES for [4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate is C/C=C/CCC1CCC(OC(=O)c2ccc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of [4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
The InChIKey is XVLYMFALRWNYJP-CHQWORDNSA-N. The full InChI is InChI=1S/C33H44O2/c1-3-4-6-9-26-14-22-32(23-15-26)35-33(34)31-20-18-30(19-21-31)29-16-12-27(13-17-29)24-25(2)28-10-7-5-8-11-28/h3-5,7-8,10-11,18-21,25-27,29,32H,6,9,12-17,22-24H2,1-2H3/b4-3+/t25-,26?,27?,29?,32?/m1/s1.
What are the key properties of [4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate has a molecular weight of 472.71 g/mol, XLogP of 9.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate is sourced from PubChem (CID 58699211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).