ethyl (3S)-3-cyclohexylpentanoate

C13H24O2 — CID 10954866

IUPACethyl (3S)-3-cyclohexylpentanoate
SMILESCCOC(=O)C[C@H](CC)C1CCCCC1
InChIInChI=1S/C13H24O2/c1-3-11(10-13(14)15-4-2)12-8-6-5-7-9-12/h11-12H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyWXHNMJIWWJLPHG-NSHDSACASA-N
MW212.33 g/mol
LogP3.55
Rot. Bonds5

About ethyl (3S)-3-cyclohexylpentanoate

ethyl (3S)-3-cyclohexylpentanoate (PubChem CID 10954866) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethyl (3S)-3-cyclohexylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-cyclohexylpentanoate
PubChem CID10954866
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethyl (3S)-3-cyclohexylpentanoate
SMILESCCOC(=O)C[C@H](CC)C1CCCCC1
InChIInChI=1S/C13H24O2/c1-3-11(10-13(14)15-4-2)12-8-6-5-7-9-12/h11-12H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyWXHNMJIWWJLPHG-NSHDSACASA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.55
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-cyclohexylpentanoate?
The IUPAC name of ethyl (3S)-3-cyclohexylpentanoate (CID 10954866) is ethyl (3S)-3-cyclohexylpentanoate.
What is the SMILES notation for ethyl (3S)-3-cyclohexylpentanoate?
The canonical SMILES for ethyl (3S)-3-cyclohexylpentanoate is CCOC(=O)C[C@H](CC)C1CCCCC1.
What is the InChIKey of ethyl (3S)-3-cyclohexylpentanoate?
The InChIKey is WXHNMJIWWJLPHG-NSHDSACASA-N. The full InChI is InChI=1S/C13H24O2/c1-3-11(10-13(14)15-4-2)12-8-6-5-7-9-12/h11-12H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-cyclohexylpentanoate?
ethyl (3S)-3-cyclohexylpentanoate has a molecular weight of 212.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-cyclohexylpentanoate is sourced from PubChem (CID 10954866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).