ethyl (3S)-3-cyclohexylbutanoate

C12H22O2 — CID 92983078

IUPACethyl (3S)-3-cyclohexylbutanoate
SMILESCCOC(=O)C[C@H](C)C1CCCCC1
InChIInChI=1S/C12H22O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyILIIDBKOIBLECO-JTQLQIEISA-N
MW198.31 g/mol
LogP3.16
Rot. Bonds4

About ethyl (3S)-3-cyclohexylbutanoate

ethyl (3S)-3-cyclohexylbutanoate (PubChem CID 92983078) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl (3S)-3-cyclohexylbutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-cyclohexylbutanoate
PubChem CID92983078
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl (3S)-3-cyclohexylbutanoate
SMILESCCOC(=O)C[C@H](C)C1CCCCC1
InChIInChI=1S/C12H22O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyILIIDBKOIBLECO-JTQLQIEISA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexanoate
CID 18686
Methyl cyclohexanecarboxylate
CID 20748
3-Methylbutyl octanoate
CID 16255
Isoamyl decanoate
CID 75320
Bis(2-ethylhexyl) azelate
CID 7642
Ethyl cyclohexane propionate
CID 61466
Ethyl cyclohexylacetate
CID 21595
Diisononyl hexahydrophthalate
CID 11524680
2-Methylbutyl octanoate
CID 530406
2-Methylbutyl decanoate
CID 3017826
Di-2-ethylhexyl sebacate
CID 31218
alpha-Hexyl-gamma-butyrolactone
CID 86736

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-cyclohexylbutanoate?
The IUPAC name of ethyl (3S)-3-cyclohexylbutanoate (CID 92983078) is ethyl (3S)-3-cyclohexylbutanoate.
What is the SMILES notation for ethyl (3S)-3-cyclohexylbutanoate?
The canonical SMILES for ethyl (3S)-3-cyclohexylbutanoate is CCOC(=O)C[C@H](C)C1CCCCC1.
What is the InChIKey of ethyl (3S)-3-cyclohexylbutanoate?
The InChIKey is ILIIDBKOIBLECO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-cyclohexylbutanoate?
ethyl (3S)-3-cyclohexylbutanoate has a molecular weight of 198.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-cyclohexylbutanoate is sourced from PubChem (CID 92983078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).