(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one

C8H12O3 — CID 143981955

IUPAC(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@@H](C)C1OCC
InChIInChI=1S/C8H12O3/c1-4-10-7-5(2)8(9)11-6(7)3/h6-7H,2,4H2,1,3H3/t6-,7?/m0/s1
InChIKeyPLPAGRJLNXRCAC-PKPIPKONSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds2

About (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one

(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one (PubChem CID 143981955) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one
PubChem CID143981955
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@@H](C)C1OCC
InChIInChI=1S/C8H12O3/c1-4-10-7-5(2)8(9)11-6(7)3/h6-7H,2,4H2,1,3H3/t6-,7?/m0/s1
InChIKeyPLPAGRJLNXRCAC-PKPIPKONSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
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

gamma-Methyl-alpha-methylene-gamma-butyrolactone
CID 99939
(5S)-5-methyl-3-methylideneoxolan-2-one
CID 12303377
(4R,5S)-4-hydroxy-5-methyl-3-methylideneoxolan-2-one
CID 13548527
(5R)-5-methyl-3-methylideneoxolan-2-one
CID 12303376
(4-Methylidene-5-oxooxolan-2-yl)methyl acetate
CID 52947032
[(3R)-4-methylidene-5-oxooxolan-3-yl] acetate
CID 44381958
(-)-beta-Hydroxy-gamma-methyl-alpha-methylene-gamma-butyrolactone
CID 13548526
2(3H)-Furanone, 4-(acetyloxy)dihydro-3-methylene-
CID 188139
2-Propenoic acid, 2-methyl-, tetrahydro-5-oxo-3-furanyl ester
CID 11401011
[(3R)-5-oxooxolan-3-yl] 2-methylprop-2-enoate
CID 45091129
[(3S)-5-oxooxolan-3-yl] 2-methylprop-2-enoate
CID 45091130
Ethyl 3-acetyloxy-2-methylidenepentanoate
CID 11171634

Frequently Asked Questions

What is the IUPAC name of (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one?
The IUPAC name of (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one (CID 143981955) is (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one is C=C1C(=O)O[C@@H](C)C1OCC.
What is the InChIKey of (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one?
The InChIKey is PLPAGRJLNXRCAC-PKPIPKONSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-10-7-5(2)8(9)11-6(7)3/h6-7H,2,4H2,1,3H3/t6-,7?/m0/s1.
What are the key properties of (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one?
(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 143981955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).