[2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate

C15H24O4 — CID 11448565

IUPAC[2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)OC(C)C1=CCCC(C)(C)C1
InChIInChI=1S/C15H24O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h7,11H,5-6,8-10H2,1-4H3
InChIKeySRUPPQFPPATPSM-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.01
Rot. Bonds5

About [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate

[2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate (PubChem CID 11448565) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate
PubChem CID11448565
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name[2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)OC(C)C1=CCCC(C)(C)C1
InChIInChI=1S/C15H24O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h7,11H,5-6,8-10H2,1-4H3
InChIKeySRUPPQFPPATPSM-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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Related Compounds

(3,5,5-Trimethylcyclohex-2-en-1-yl) acetate
CID 10976128
[2-[1-(5,5-Dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate
CID 11231382
[2-[1-(3,3-Dimethylcyclohexen-1-yl)ethoxy]-2-methylpropyl] propanoate
CID 11346590
methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10561107
methyl (2R,6R)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10704365
methyl (2R,3S,6R)-2-cyclohexyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441276
methyl (2R,3S,6S)-2-cyclohexyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441277
Methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate
CID 134993209
[2-[1-(3,3-Dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate
CID 11277185
[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] acetate
CID 12215825
1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate
CID 54084683
1-(5,5-Dimethylcyclohexen-1-yl)pent-4-enyl acetate
CID 54340626

Frequently Asked Questions

What is the IUPAC name of [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate?
The IUPAC name of [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate (CID 11448565) is [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)OC(C)C1=CCCC(C)(C)C1.
What is the InChIKey of [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate?
The InChIKey is SRUPPQFPPATPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h7,11H,5-6,8-10H2,1-4H3.
What are the key properties of [2-[1-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate?
[2-[1-(5,5-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-(5,5-dimethylcyclohexen-1-yl)ethoxy]-2-oxoethyl] propanoate is sourced from PubChem (CID 11448565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).