[2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate

C15H24O4 — CID 156880644

IUPAC[2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)OC(C)C1=CCC(C)(C)CC1
InChIInChI=1S/C15H24O4/c1-5-13(16)18-10-14(17)19-11(2)12-6-8-15(3,4)9-7-12/h6,11H,5,7-10H2,1-4H3
InChIKeyPISNRFRXUXMSAX-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.01
Rot. Bonds5

About [2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate

[2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate (PubChem CID 156880644) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is [2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate
PubChem CID156880644
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name[2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)OC(C)C1=CCC(C)(C)CC1
InChIInChI=1S/C15H24O4/c1-5-13(16)18-10-14(17)19-11(2)12-6-8-15(3,4)9-7-12/h6,11H,5,7-10H2,1-4H3
InChIKeyPISNRFRXUXMSAX-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate?
The IUPAC name of [2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate (CID 156880644) is [2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)OC(C)C1=CCC(C)(C)CC1.
What is the InChIKey of [2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate?
The InChIKey is PISNRFRXUXMSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-13(16)18-10-14(17)19-11(2)12-6-8-15(3,4)9-7-12/h6,11H,5,7-10H2,1-4H3.
What are the key properties of [2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate?
[2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate has a molecular weight of 268.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4,4-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate is sourced from PubChem (CID 156880644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).