[(1S)-1-cyclohexylethyl] butanoate

C12H22O2 — CID 11446946

IUPAC[(1S)-1-cyclohexylethyl] butanoate
SMILESCCCC(=O)O[C@@H](C)C1CCCCC1
InChIInChI=1S/C12H22O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyFTMSYMOBBRINAR-JTQLQIEISA-N
MW198.31 g/mol
LogP3.30
Rot. Bonds4

About [(1S)-1-cyclohexylethyl] butanoate

[(1S)-1-cyclohexylethyl] butanoate (PubChem CID 11446946) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(1S)-1-cyclohexylethyl] butanoate.

Molecular Properties

Compound Name[(1S)-1-cyclohexylethyl] butanoate
PubChem CID11446946
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(1S)-1-cyclohexylethyl] butanoate
SMILESCCCC(=O)O[C@@H](C)C1CCCCC1
InChIInChI=1S/C12H22O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyFTMSYMOBBRINAR-JTQLQIEISA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclohexylethyl] butanoate?
The IUPAC name of [(1S)-1-cyclohexylethyl] butanoate (CID 11446946) is [(1S)-1-cyclohexylethyl] butanoate.
What is the SMILES notation for [(1S)-1-cyclohexylethyl] butanoate?
The canonical SMILES for [(1S)-1-cyclohexylethyl] butanoate is CCCC(=O)O[C@@H](C)C1CCCCC1.
What is the InChIKey of [(1S)-1-cyclohexylethyl] butanoate?
The InChIKey is FTMSYMOBBRINAR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of [(1S)-1-cyclohexylethyl] butanoate?
[(1S)-1-cyclohexylethyl] butanoate has a molecular weight of 198.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclohexylethyl] butanoate is sourced from PubChem (CID 11446946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).