[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate

C18H26O3 — CID 15234651

IUPAC[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
SMILESCCCCOc1ccc([C@@H]2CCCC[C@H]2OC(C)=O)cc1
InChIInChI=1S/C18H26O3/c1-3-4-13-20-16-11-9-15(10-12-16)17-7-5-6-8-18(17)21-14(2)19/h9-12,17-18H,3-8,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyZUOHGPYEJUGQBF-ZWKOTPCHSA-N
MW290.40 g/mol
LogP4.45
Rot. Bonds6

About [(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate

[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate (PubChem CID 15234651) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is [(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
PubChem CID15234651
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
SMILESCCCCOc1ccc([C@@H]2CCCC[C@H]2OC(C)=O)cc1
InChIInChI=1S/C18H26O3/c1-3-4-13-20-16-11-9-15(10-12-16)17-7-5-6-8-18(17)21-14(2)19/h9-12,17-18H,3-8,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyZUOHGPYEJUGQBF-ZWKOTPCHSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.45
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] acetate
CID 139617619
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene
CID 56637066
1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene
CID 56632002
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[(1R,2S)-2-(4-butan-2-yloxyphenyl)cyclohexyl] dodecanoate
CID 54257065
2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 102552192
[(1S,2R)-2-[4-(anthracen-9-ylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 57056184
2-(4-butoxyphenyl)cyclopropan-1-amine
CID 59628060

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate?
The IUPAC name of [(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate (CID 15234651) is [(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate.
What is the SMILES notation for [(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate?
The canonical SMILES for [(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate is CCCCOc1ccc([C@@H]2CCCC[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate?
The InChIKey is ZUOHGPYEJUGQBF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-4-13-20-16-11-9-15(10-12-16)17-7-5-6-8-18(17)21-14(2)19/h9-12,17-18H,3-8,13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate?
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate has a molecular weight of 290.40 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate is sourced from PubChem (CID 15234651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).