[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate

C26H42O3 — CID 54392313

IUPAC[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccc(OCC)cc1
InChIInChI=1S/C26H42O3/c1-3-5-6-7-8-9-10-11-12-17-26(27)29-25-16-14-13-15-24(25)22-18-20-23(21-19-22)28-4-2/h18-21,24-25H,3-17H2,1-2H3/t24-,25+/m0/s1
InChIKeyVHMVJMFIVVICQZ-LOSJGSFVSA-N
MW402.62 g/mol
LogP7.58
Rot. Bonds14

About [(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate

[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate (PubChem CID 54392313) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is [(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate.

Molecular Properties

Compound Name[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
PubChem CID54392313
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccc(OCC)cc1
InChIInChI=1S/C26H42O3/c1-3-5-6-7-8-9-10-11-12-17-26(27)29-25-16-14-13-15-24(25)22-18-20-23(21-19-22)28-4-2/h18-21,24-25H,3-17H2,1-2H3/t24-,25+/m0/s1
InChIKeyVHMVJMFIVVICQZ-LOSJGSFVSA-N
XLogP7.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.58
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-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
CID 54257065
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 57056184
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651
[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 54211020
[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
CID 54319195
[(1S,2R)-2-(2-butoxyphenyl)cyclohexyl] hexanoate
CID 57282883
[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 54283260
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
[(1S,2R)-2-[3-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] hexanoate
CID 57021380

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate?
The IUPAC name of [(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate (CID 54392313) is [(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate.
What is the SMILES notation for [(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate?
The canonical SMILES for [(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccc(OCC)cc1.
What is the InChIKey of [(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate?
The InChIKey is VHMVJMFIVVICQZ-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H42O3/c1-3-5-6-7-8-9-10-11-12-17-26(27)29-25-16-14-13-15-24(25)22-18-20-23(21-19-22)28-4-2/h18-21,24-25H,3-17H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of [(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate?
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate has a molecular weight of 402.62 g/mol, XLogP of 7.58, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate is sourced from PubChem (CID 54392313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).