ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one

C11H18O3 — CID 90835407

IUPACethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one
SMILESC=C(C)C(=O)CC1CCOC1=O.CC
InChIInChI=1S/C9H12O3.C2H6/c1-6(2)8(10)5-7-3-4-12-9(7)11;1-2/h7H,1,3-5H2,2H3;1-2H3
InChIKeyOBLIIMRFPVXDDH-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds3

About ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one

ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one (PubChem CID 90835407) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one.

Molecular Properties

Compound Nameethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one
PubChem CID90835407
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one
SMILESC=C(C)C(=O)CC1CCOC1=O.CC
InChIInChI=1S/C9H12O3.C2H6/c1-6(2)8(10)5-7-3-4-12-9(7)11;1-2/h7H,1,3-5H2,2H3;1-2H3
InChIKeyOBLIIMRFPVXDDH-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2(3H)-Furanone, 4,5-dihydro-4-(2-methyl-3-methylenebut-4-yl)-
CID 549665
7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate
CID 11011057
Propan-2-yl 2-methylidene-3-oxocyclopentane-1-carboxylate
CID 71430001
dl-Isosarkomycin ethyl ester
CID 24837233
2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate
CID 6429154
Ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate
CID 11819682
Ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate
CID 14564229
3-(2-Methylprop-2-enyl)-oxacycloundecane-2,5-dione
CID 85754914
Methyl 2-(2-methylprop-2-enoyl)cyclopentane-1-carboxylate
CID 12940408
(2-Methylidene-3-oxocyclopentyl)methyl acetate
CID 22466994
4-(2-Methylprop-2-enoyl)oxolan-2-one
CID 22492736
2-Methacryloyl-gamma-butyrolactone
CID 22492738

Frequently Asked Questions

What is the IUPAC name of ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one?
The IUPAC name of ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one (CID 90835407) is ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one.
What is the SMILES notation for ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one?
The canonical SMILES for ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one is C=C(C)C(=O)CC1CCOC1=O.CC.
What is the InChIKey of ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one?
The InChIKey is OBLIIMRFPVXDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C2H6/c1-6(2)8(10)5-7-3-4-12-9(7)11;1-2/h7H,1,3-5H2,2H3;1-2H3.
What are the key properties of ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one?
ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one has a molecular weight of 198.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one is sourced from PubChem (CID 90835407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).