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

C28H46O3 — CID 54319195

IUPAC[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1OCCCC
InChIInChI=1S/C28H46O3/c1-3-5-7-8-9-10-11-12-13-22-28(29)31-27-21-17-15-19-25(27)24-18-14-16-20-26(24)30-23-6-4-2/h14,16,18,20,25,27H,3-13,15,17,19,21-23H2,1-2H3/t25-,27+/m0/s1
InChIKeySQKNTSSBCDRRQW-AHKZPQOWSA-N
MW430.67 g/mol
LogP8.36
Rot. Bonds16

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

[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate (PubChem CID 54319195) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is [(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate.

Molecular Properties

Compound Name[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
PubChem CID54319195
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1OCCCC
InChIInChI=1S/C28H46O3/c1-3-5-7-8-9-10-11-12-13-22-28(29)31-27-21-17-15-19-25(27)24-18-14-16-20-26(24)30-23-6-4-2/h14,16,18,20,25,27H,3-13,15,17,19,21-23H2,1-2H3/t25-,27+/m0/s1
InChIKeySQKNTSSBCDRRQW-AHKZPQOWSA-N
XLogP8.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 58.36
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
[(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate
CID 57005677
[2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617628
[(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate
CID 54040919
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 57056184
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
CID 54257065
[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 54211020

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate?
The IUPAC name of [(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate (CID 54319195) is [(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate.
What is the SMILES notation for [(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate?
The canonical SMILES for [(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1OCCCC.
What is the InChIKey of [(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate?
The InChIKey is SQKNTSSBCDRRQW-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H46O3/c1-3-5-7-8-9-10-11-12-13-22-28(29)31-27-21-17-15-19-25(27)24-18-14-16-20-26(24)30-23-6-4-2/h14,16,18,20,25,27H,3-13,15,17,19,21-23H2,1-2H3/t25-,27+/m0/s1.
What are the key properties of [(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate?
[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate has a molecular weight of 430.67 g/mol, XLogP of 8.36, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate is sourced from PubChem (CID 54319195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).