ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate

C14H24O3 — CID 565998

IUPACethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate
SMILESCCOC(=O)CC(O)C1CCC(C)=CC1(C)C
InChIInChI=1S/C14H24O3/c1-5-17-13(16)8-12(15)11-7-6-10(2)9-14(11,3)4/h9,11-12,15H,5-8H2,1-4H3
InChIKeyCQLIXDGHCZVLMS-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.68
Rot. Bonds4

About ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate

ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate (PubChem CID 565998) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate
PubChem CID565998
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate
SMILESCCOC(=O)CC(O)C1CCC(C)=CC1(C)C
InChIInChI=1S/C14H24O3/c1-5-17-13(16)8-12(15)11-7-6-10(2)9-14(11,3)4/h9,11-12,15H,5-8H2,1-4H3
InChIKeyCQLIXDGHCZVLMS-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate?
The IUPAC name of ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate (CID 565998) is ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate is CCOC(=O)CC(O)C1CCC(C)=CC1(C)C.
What is the InChIKey of ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate?
The InChIKey is CQLIXDGHCZVLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-17-13(16)8-12(15)11-7-6-10(2)9-14(11,3)4/h9,11-12,15H,5-8H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate?
ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate has a molecular weight of 240.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(2,2,4-trimethylcyclohex-3-en-1-yl)propanoate is sourced from PubChem (CID 565998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).