1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate

C13H22O3 — CID 67017407

IUPAC1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OC(C)C1=CC(C)(C)CCC1
InChIInChI=1S/C13H22O3/c1-9(14)12(15)16-10(2)11-6-5-7-13(3,4)8-11/h8-10,14H,5-7H2,1-4H3
InChIKeyOKYTZIOYRHUPJO-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.44
Rot. Bonds3

About 1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate

1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate (PubChem CID 67017407) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate.

Molecular Properties

Compound Name1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate
PubChem CID67017407
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OC(C)C1=CC(C)(C)CCC1
InChIInChI=1S/C13H22O3/c1-9(14)12(15)16-10(2)11-6-5-7-13(3,4)8-11/h8-10,14H,5-7H2,1-4H3
InChIKeyOKYTZIOYRHUPJO-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.44
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 1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate?
The IUPAC name of 1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate (CID 67017407) is 1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate.
What is the SMILES notation for 1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate?
The canonical SMILES for 1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate is CC(O)C(=O)OC(C)C1=CC(C)(C)CCC1.
What is the InChIKey of 1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate?
The InChIKey is OKYTZIOYRHUPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(14)12(15)16-10(2)11-6-5-7-13(3,4)8-11/h8-10,14H,5-7H2,1-4H3.
What are the key properties of 1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate?
1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate has a molecular weight of 226.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylcyclohexen-1-yl)ethyl 2-hydroxypropanoate is sourced from PubChem (CID 67017407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).