(3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one

C11H16O3 — CID 10921456

IUPAC(3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one
SMILESC=C(C)[C@@H]1COC(=O)[C@]1(C)C(=O)CC
InChIInChI=1S/C11H16O3/c1-5-9(12)11(4)8(7(2)3)6-14-10(11)13/h8H,2,5-6H2,1,3-4H3/t8-,11-/m0/s1
InChIKeyARRRQNMNOJPGBT-KWQFWETISA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds3

About (3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one

(3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one (PubChem CID 10921456) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one
PubChem CID10921456
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one
SMILESC=C(C)[C@@H]1COC(=O)[C@]1(C)C(=O)CC
InChIInChI=1S/C11H16O3/c1-5-9(12)11(4)8(7(2)3)6-14-10(11)13/h8H,2,5-6H2,1,3-4H3/t8-,11-/m0/s1
InChIKeyARRRQNMNOJPGBT-KWQFWETISA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

alpha-Aceto-beta-vinyl-gamma-valerolactone
CID 160676
Methyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 10943095
Tert-butyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 101729449
Methyl 2-methylidene-1-propanoylcyclopentane-1-carboxylate
CID 11687060
Ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate
CID 12530283
Ethyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 13063373
3-Acetyl-3-but-3-enyloxolan-2-one
CID 14491865
Ethyl 1-acetyl-2,5-dimethylidenecyclopentane-1-carboxylate
CID 101472926
Methyl 2-methylidene-1-(2-methylpropanoyl)cyclopentane-1-carboxylate
CID 102348540
methyl (1R)-2-methylidene-1-propanoylcyclopentane-1-carboxylate
CID 121006542
methyl (1R)-1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 129384466
Ethyl 5-methyl-3-(2-methylprop-2-en-1-yl)-2-oxo-oxolane-3-carboxylate
CID 129758983

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one?
The IUPAC name of (3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one (CID 10921456) is (3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one.
What is the SMILES notation for (3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one?
The canonical SMILES for (3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one is C=C(C)[C@@H]1COC(=O)[C@]1(C)C(=O)CC.
What is the InChIKey of (3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one?
The InChIKey is ARRRQNMNOJPGBT-KWQFWETISA-N. The full InChI is InChI=1S/C11H16O3/c1-5-9(12)11(4)8(7(2)3)6-14-10(11)13/h8H,2,5-6H2,1,3-4H3/t8-,11-/m0/s1.
What are the key properties of (3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one?
(3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-3-propanoyl-4-prop-1-en-2-yloxolan-2-one is sourced from PubChem (CID 10921456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).