[(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate

C22H34O3 — CID 54040919

IUPAC[(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1OC(C)CC
InChIInChI=1S/C22H34O3/c1-4-6-7-16-22(23)25-21-15-11-9-13-19(21)18-12-8-10-14-20(18)24-17(3)5-2/h8,10,12,14,17,19,21H,4-7,9,11,13,15-16H2,1-3H3/t17?,19-,21+/m0/s1
InChIKeyLMGUSBYWPJWOSA-QJUSXVFHSA-N
MW346.51 g/mol
LogP6.01
Rot. Bonds9

About [(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate

[(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate (PubChem CID 54040919) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate.

Molecular Properties

Compound Name[(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate
PubChem CID54040919
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1OC(C)CC
InChIInChI=1S/C22H34O3/c1-4-6-7-16-22(23)25-21-15-11-9-13-19(21)18-12-8-10-14-20(18)24-17(3)5-2/h8,10,12,14,17,19,21H,4-7,9,11,13,15-16H2,1-3H3/t17?,19-,21+/m0/s1
InChIKeyLMGUSBYWPJWOSA-QJUSXVFHSA-N
XLogP6.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.01
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-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617628
[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
CID 54257065
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate
CID 54035639
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 54283260

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate?
The IUPAC name of [(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate (CID 54040919) is [(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate.
What is the SMILES notation for [(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate?
The canonical SMILES for [(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate is CCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1OC(C)CC.
What is the InChIKey of [(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate?
The InChIKey is LMGUSBYWPJWOSA-QJUSXVFHSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-6-7-16-22(23)25-21-15-11-9-13-19(21)18-12-8-10-14-20(18)24-17(3)5-2/h8,10,12,14,17,19,21H,4-7,9,11,13,15-16H2,1-3H3/t17?,19-,21+/m0/s1.
What are the key properties of [(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate?
[(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate has a molecular weight of 346.51 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate is sourced from PubChem (CID 54040919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).