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

C28H46O3 — CID 54257065

IUPAC[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccc(OC(C)CC)cc1
InChIInChI=1S/C28H46O3/c1-4-6-7-8-9-10-11-12-13-18-28(29)31-27-17-15-14-16-26(27)24-19-21-25(22-20-24)30-23(3)5-2/h19-23,26-27H,4-18H2,1-3H3/t23?,26-,27+/m0/s1
InChIKeyRAVBWPJXVRMHFN-AUHZSHLXSA-N
MW430.67 g/mol
LogP8.35
Rot. Bonds15

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

[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate (PubChem CID 54257065) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is [(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate.

Molecular Properties

Compound Name[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
PubChem CID54257065
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccc(OC(C)CC)cc1
InChIInChI=1S/C28H46O3/c1-4-6-7-8-9-10-11-12-13-18-28(29)31-27-17-15-14-16-26(27)24-19-21-25(22-20-24)30-23(3)5-2/h19-23,26-27H,4-18H2,1-3H3/t23?,26-,27+/m0/s1
InChIKeyRAVBWPJXVRMHFN-AUHZSHLXSA-N
XLogP8.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[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-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 57056184
[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 54211020
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651
[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
CID 54319195
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
[(1S,2R)-2-(4-propan-2-yloxyphenyl)cyclohexyl] acetate
CID 57192072
[(1S,2R)-2-(2-butoxyphenyl)cyclohexyl] hexanoate
CID 57282883

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate?
The IUPAC name of [(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate (CID 54257065) is [(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate.
What is the SMILES notation for [(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate?
The canonical SMILES for [(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H]1CCCC[C@H]1c1ccc(OC(C)CC)cc1.
What is the InChIKey of [(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate?
The InChIKey is RAVBWPJXVRMHFN-AUHZSHLXSA-N. The full InChI is InChI=1S/C28H46O3/c1-4-6-7-8-9-10-11-12-13-18-28(29)31-27-17-15-14-16-26(27)24-19-21-25(22-20-24)30-23(3)5-2/h19-23,26-27H,4-18H2,1-3H3/t23?,26-,27+/m0/s1.
What are the key properties of [(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate?
[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate has a molecular weight of 430.67 g/mol, XLogP of 8.35, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate is sourced from PubChem (CID 54257065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).