trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one

C29H40O2 — CID 70371409

IUPACtrans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCCCOc1ccc(-c2ccc([C@H]3CC[C@H](CCCC)CC3=O)cc2)cc1
InChIInChI=1S/C29H40O2/c1-3-5-7-8-9-21-31-27-18-16-25(17-19-27)24-12-14-26(15-13-24)28-20-11-23(10-6-4-2)22-29(28)30/h12-19,23,28H,3-11,20-22H2,1-2H3/t23-,28+/m0/s1
InChIKeyPVHYWJFLHYQZAW-NEKDWFFYSA-N
MW420.64 g/mol
LogP8.35
Rot. Bonds12

About trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one

trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one (PubChem CID 70371409) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
PubChem CID70371409
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Nametrans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCCCOc1ccc(-c2ccc([C@H]3CC[C@H](CCCC)CC3=O)cc2)cc1
InChIInChI=1S/C29H40O2/c1-3-5-7-8-9-21-31-27-18-16-25(17-19-27)24-12-14-26(15-13-24)28-20-11-23(10-6-4-2)22-29(28)30/h12-19,23,28H,3-11,20-22H2,1-2H3/t23-,28+/m0/s1
InChIKeyPVHYWJFLHYQZAW-NEKDWFFYSA-N
XLogP8.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371331
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 70371362
5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
CID 23041220
trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
CID 54311381
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 23041099
trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371365
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 23041288
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032

Frequently Asked Questions

What is the IUPAC name of trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one?
The IUPAC name of trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one (CID 70371409) is trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one?
The canonical SMILES for trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one is CCCCCCCOc1ccc(-c2ccc([C@H]3CC[C@H](CCCC)CC3=O)cc2)cc1.
What is the InChIKey of trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one?
The InChIKey is PVHYWJFLHYQZAW-NEKDWFFYSA-N. The full InChI is InChI=1S/C29H40O2/c1-3-5-7-8-9-21-31-27-18-16-25(17-19-27)24-12-14-26(15-13-24)28-20-11-23(10-6-4-2)22-29(28)30/h12-19,23,28H,3-11,20-22H2,1-2H3/t23-,28+/m0/s1.
What are the key properties of trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one?
trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one has a molecular weight of 420.64 g/mol, XLogP of 8.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 70371409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).