ethyl 3-acetyloxy-3-cyclohexylpropanoate

C13H22O4 — CID 72755960

IUPACethyl 3-acetyloxy-3-cyclohexylpropanoate
SMILESCCOC(=O)CC(OC(C)=O)C1CCCCC1
InChIInChI=1S/C13H22O4/c1-3-16-13(15)9-12(17-10(2)14)11-7-5-4-6-8-11/h11-12H,3-9H2,1-2H3
InChIKeySROOLQMXYYHFHZ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds5

About ethyl 3-acetyloxy-3-cyclohexylpropanoate

ethyl 3-acetyloxy-3-cyclohexylpropanoate (PubChem CID 72755960) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 3-acetyloxy-3-cyclohexylpropanoate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-3-cyclohexylpropanoate
PubChem CID72755960
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 3-acetyloxy-3-cyclohexylpropanoate
SMILESCCOC(=O)CC(OC(C)=O)C1CCCCC1
InChIInChI=1S/C13H22O4/c1-3-16-13(15)9-12(17-10(2)14)11-7-5-4-6-8-11/h11-12H,3-9H2,1-2H3
InChIKeySROOLQMXYYHFHZ-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-3-cyclohexylpropanoate?
The IUPAC name of ethyl 3-acetyloxy-3-cyclohexylpropanoate (CID 72755960) is ethyl 3-acetyloxy-3-cyclohexylpropanoate.
What is the SMILES notation for ethyl 3-acetyloxy-3-cyclohexylpropanoate?
The canonical SMILES for ethyl 3-acetyloxy-3-cyclohexylpropanoate is CCOC(=O)CC(OC(C)=O)C1CCCCC1.
What is the InChIKey of ethyl 3-acetyloxy-3-cyclohexylpropanoate?
The InChIKey is SROOLQMXYYHFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-16-13(15)9-12(17-10(2)14)11-7-5-4-6-8-11/h11-12H,3-9H2,1-2H3.
What are the key properties of ethyl 3-acetyloxy-3-cyclohexylpropanoate?
ethyl 3-acetyloxy-3-cyclohexylpropanoate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-3-cyclohexylpropanoate is sourced from PubChem (CID 72755960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).