3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one

C11H18O2 — CID 67631513

IUPAC3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one
SMILESCCC1(CC=C(C)C)CCOC1=O
InChIInChI=1S/C11H18O2/c1-4-11(6-5-9(2)3)7-8-13-10(11)12/h5H,4,6-8H2,1-3H3
InChIKeyXLNVSJKONJRPGJ-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds3

About 3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one

3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one (PubChem CID 67631513) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one.

Molecular Properties

Compound Name3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one
PubChem CID67631513
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one
SMILESCCC1(CC=C(C)C)CCOC1=O
InChIInChI=1S/C11H18O2/c1-4-11(6-5-9(2)3)7-8-13-10(11)12/h5H,4,6-8H2,1-3H3
InChIKeyXLNVSJKONJRPGJ-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-4-(4-methylpent-3-en-1-yl)butyrolactone
CID 12030665
4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester
CID 550341
Methyl-2-allyl-butanolide
CID 10898804
1-Methyl-3-cyclopentene-1-carboxylic acid ethyl ester
CID 58210225
2-Cyclopentene-1-carboxylic acid, 1,2-dimethyl-, ethyl ester
CID 565549
2-Oxaspiro[4.4]non-7-en-1-one
CID 21582734
trans-(R,R)-chrysanthemyl (R)-2-methylbutanoate
CID 91693481
4,4-Dimethyl-5-(2-methylprop-1-en-1-yl)oxolan-2-one
CID 14174440
Ethyl 5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate
CID 86256425
3,3-Dimethyl-(z)-5-decenyl acetate
CID 129776094
Ethyl 1,5,5-trimethylcyclopent-2-ene-1-carboxylate
CID 134859241
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-methylideneoxolan-2-one
CID 134900633

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one?
The IUPAC name of 3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one (CID 67631513) is 3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one.
What is the SMILES notation for 3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one?
The canonical SMILES for 3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one is CCC1(CC=C(C)C)CCOC1=O.
What is the InChIKey of 3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one?
The InChIKey is XLNVSJKONJRPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-11(6-5-9(2)3)7-8-13-10(11)12/h5H,4,6-8H2,1-3H3.
What are the key properties of 3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one?
3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(3-methylbut-2-enyl)oxolan-2-one is sourced from PubChem (CID 67631513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).