[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate

C25H32O3 — CID 76510080

IUPAC[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
SMILESCCCCCC(=O)OC1CCCCC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H32O3/c1-2-3-5-14-25(26)28-24-13-9-8-12-23(24)21-15-17-22(18-16-21)27-19-20-10-6-4-7-11-20/h4,6-7,10-11,15-18,23-24H,2-3,5,8-9,12-14,19H2,1H3
InChIKeySRLHAFQOIDIIPW-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.42
Rot. Bonds9

About [2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate

[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate (PubChem CID 76510080) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is [2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate.

Molecular Properties

Compound Name[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
PubChem CID76510080
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
SMILESCCCCCC(=O)OC1CCCCC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H32O3/c1-2-3-5-14-25(26)28-24-13-9-8-12-23(24)21-15-17-22(18-16-21)27-19-20-10-6-4-7-11-20/h4,6-7,10-11,15-18,23-24H,2-3,5,8-9,12-14,19H2,1H3
InChIKeySRLHAFQOIDIIPW-UHFFFAOYSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 54283260
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 57056184
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[2-(4-phenylmethoxyphenyl)cyclopropyl] butanoate
CID 174231833
[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
CID 54257065
[(1S,2R)-2-(2-butoxyphenyl)cyclohexyl] hexanoate
CID 57282883
[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 54211020
[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
CID 54319195
[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate
CID 57021380
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651

Frequently Asked Questions

What is the IUPAC name of [2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate?
The IUPAC name of [2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate (CID 76510080) is [2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate.
What is the SMILES notation for [2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate?
The canonical SMILES for [2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate is CCCCCC(=O)OC1CCCCC1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate?
The InChIKey is SRLHAFQOIDIIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-2-3-5-14-25(26)28-24-13-9-8-12-23(24)21-15-17-22(18-16-21)27-19-20-10-6-4-7-11-20/h4,6-7,10-11,15-18,23-24H,2-3,5,8-9,12-14,19H2,1H3.
What are the key properties of [2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate?
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate has a molecular weight of 380.53 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate is sourced from PubChem (CID 76510080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).