ethyl 3-(1-methylcyclohexyl)propanoate

C12H22O2 — CID 71333025

IUPACethyl 3-(1-methylcyclohexyl)propanoate
SMILESCCOC(=O)CCC1(C)CCCCC1
InChIInChI=1S/C12H22O2/c1-3-14-11(13)7-10-12(2)8-5-4-6-9-12/h3-10H2,1-2H3
InChIKeyOBKGTONDBWPQJE-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.30
Rot. Bonds4

About ethyl 3-(1-methylcyclohexyl)propanoate

ethyl 3-(1-methylcyclohexyl)propanoate (PubChem CID 71333025) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 3-(1-methylcyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-methylcyclohexyl)propanoate
PubChem CID71333025
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 3-(1-methylcyclohexyl)propanoate
SMILESCCOC(=O)CCC1(C)CCCCC1
InChIInChI=1S/C12H22O2/c1-3-14-11(13)7-10-12(2)8-5-4-6-9-12/h3-10H2,1-2H3
InChIKeyOBKGTONDBWPQJE-UHFFFAOYSA-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 ethyl 3-(1-methylcyclohexyl)propanoate?
The IUPAC name of ethyl 3-(1-methylcyclohexyl)propanoate (CID 71333025) is ethyl 3-(1-methylcyclohexyl)propanoate.
What is the SMILES notation for ethyl 3-(1-methylcyclohexyl)propanoate?
The canonical SMILES for ethyl 3-(1-methylcyclohexyl)propanoate is CCOC(=O)CCC1(C)CCCCC1.
What is the InChIKey of ethyl 3-(1-methylcyclohexyl)propanoate?
The InChIKey is OBKGTONDBWPQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-14-11(13)7-10-12(2)8-5-4-6-9-12/h3-10H2,1-2H3.
What are the key properties of ethyl 3-(1-methylcyclohexyl)propanoate?
ethyl 3-(1-methylcyclohexyl)propanoate 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 ethyl 3-(1-methylcyclohexyl)propanoate is sourced from PubChem (CID 71333025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).