[2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate

C25H38O3 — CID 139617628

IUPAC[2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
SMILESCCCCCC(=O)OC1CCCCC1c1ccccc1OCC1CCCCC1
InChIInChI=1S/C25H38O3/c1-2-3-5-18-25(26)28-24-17-11-9-15-22(24)21-14-8-10-16-23(21)27-19-20-12-6-4-7-13-20/h8,10,14,16,20,22,24H,2-7,9,11-13,15,17-19H2,1H3
InChIKeyNTMFKGKGWBJXHK-UHFFFAOYSA-N
MW386.58 g/mol
LogP6.80
Rot. Bonds9

About [2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate

[2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate (PubChem CID 139617628) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is [2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate.

Molecular Properties

Compound Name[2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
PubChem CID139617628
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name[2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
SMILESCCCCCC(=O)OC1CCCCC1c1ccccc1OCC1CCCCC1
InChIInChI=1S/C25H38O3/c1-2-3-5-18-25(26)28-24-17-11-9-15-22(24)21-14-8-10-16-23(21)27-19-20-12-6-4-7-13-20/h8,10,14,16,20,22,24H,2-7,9,11-13,15,17-19H2,1H3
InChIKeyNTMFKGKGWBJXHK-UHFFFAOYSA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.80
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

[(1S,2R)-2-(2-butoxyphenyl)cyclohexyl] hexanoate
CID 57282883
[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
CID 54319195
[(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate
CID 57005677
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate
CID 54040919
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate
CID 54035639
[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 54283260
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 54211020

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate?
The IUPAC name of [2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate (CID 139617628) is [2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate.
What is the SMILES notation for [2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate?
The canonical SMILES for [2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate is CCCCCC(=O)OC1CCCCC1c1ccccc1OCC1CCCCC1.
What is the InChIKey of [2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate?
The InChIKey is NTMFKGKGWBJXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-2-3-5-18-25(26)28-24-17-11-9-15-22(24)21-14-8-10-16-23(21)27-19-20-12-6-4-7-13-20/h8,10,14,16,20,22,24H,2-7,9,11-13,15,17-19H2,1H3.
What are the key properties of [2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate?
[2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate has a molecular weight of 386.58 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate is sourced from PubChem (CID 139617628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).