ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate

C12H22O3 — CID 155929494

IUPACethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate
SMILESCCOC(=O)CCC1(C)CCC(O)CC1
InChIInChI=1S/C12H22O3/c1-3-15-11(14)6-9-12(2)7-4-10(13)5-8-12/h10,13H,3-9H2,1-2H3
InChIKeyYGQQQFWJYJNRJW-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.27
Rot. Bonds4

About ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate

ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate (PubChem CID 155929494) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate
PubChem CID155929494
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate
SMILESCCOC(=O)CCC1(C)CCC(O)CC1
InChIInChI=1S/C12H22O3/c1-3-15-11(14)6-9-12(2)7-4-10(13)5-8-12/h10,13H,3-9H2,1-2H3
InChIKeyYGQQQFWJYJNRJW-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate?
The IUPAC name of ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate (CID 155929494) is ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate?
The canonical SMILES for ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate is CCOC(=O)CCC1(C)CCC(O)CC1.
What is the InChIKey of ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate?
The InChIKey is YGQQQFWJYJNRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-15-11(14)6-9-12(2)7-4-10(13)5-8-12/h10,13H,3-9H2,1-2H3.
What are the key properties of ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate?
ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate has a molecular weight of 214.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxy-1-methylcyclohexyl)propanoate is sourced from PubChem (CID 155929494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).