[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate

C21H32O3 — CID 57244676

IUPAC[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CCCC[C@@H]1c1ccc(OCCC)cc1
InChIInChI=1S/C21H32O3/c1-3-5-6-11-21(22)24-20-10-8-7-9-19(20)17-12-14-18(15-13-17)23-16-4-2/h12-15,19-20H,3-11,16H2,1-2H3/t19-,20+/m1/s1
InChIKeyRETHPVCCOBUSMY-UXHICEINSA-N
MW332.48 g/mol
LogP5.63
Rot. Bonds9

About [(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate

[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate (PubChem CID 57244676) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate.

Molecular Properties

Compound Name[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
PubChem CID57244676
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CCCC[C@@H]1c1ccc(OCCC)cc1
InChIInChI=1S/C21H32O3/c1-3-5-6-11-21(22)24-20-10-8-7-9-19(20)17-12-14-18(15-13-17)23-16-4-2/h12-15,19-20H,3-11,16H2,1-2H3/t19-,20+/m1/s1
InChIKeyRETHPVCCOBUSMY-UXHICEINSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.63
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-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651
[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
CID 54257065
[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 57056184
[(1S,2R)-2-(2-butoxyphenyl)cyclohexyl] hexanoate
CID 57282883
[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
CID 54319195
[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 54211020
[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 54283260
1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene
CID 56637066
1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene
CID 56632002

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate?
The IUPAC name of [(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate (CID 57244676) is [(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate.
What is the SMILES notation for [(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate?
The canonical SMILES for [(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate is CCCCCC(=O)O[C@H]1CCCC[C@@H]1c1ccc(OCCC)cc1.
What is the InChIKey of [(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate?
The InChIKey is RETHPVCCOBUSMY-UXHICEINSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-5-6-11-21(22)24-20-10-8-7-9-19(20)17-12-14-18(15-13-17)23-16-4-2/h12-15,19-20H,3-11,16H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of [(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate?
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate has a molecular weight of 332.48 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate is sourced from PubChem (CID 57244676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).