methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate

C10H14O4 — CID 102266953

IUPACmethyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate
SMILESC=CC[C@]1(C(=O)OC)COCCC1=O
InChIInChI=1S/C10H14O4/c1-3-5-10(9(12)13-2)7-14-6-4-8(10)11/h3H,1,4-7H2,2H3/t10-/m0/s1
InChIKeyUUZKCBGDEGGVTA-JTQLQIEISA-N
MW198.22 g/mol
LogP0.71
Rot. Bonds3

About methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate

methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate (PubChem CID 102266953) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate
PubChem CID102266953
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate
SMILESC=CC[C@]1(C(=O)OC)COCCC1=O
InChIInChI=1S/C10H14O4/c1-3-5-10(9(12)13-2)7-14-6-4-8(10)11/h3H,1,4-7H2,2H3/t10-/m0/s1
InChIKeyUUZKCBGDEGGVTA-JTQLQIEISA-N
XLogP0.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate?
The IUPAC name of methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate (CID 102266953) is methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate?
The canonical SMILES for methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate is C=CC[C@]1(C(=O)OC)COCCC1=O.
What is the InChIKey of methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate?
The InChIKey is UUZKCBGDEGGVTA-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14O4/c1-3-5-10(9(12)13-2)7-14-6-4-8(10)11/h3H,1,4-7H2,2H3/t10-/m0/s1.
What are the key properties of methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate?
methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-oxo-3-prop-2-enyloxane-3-carboxylate is sourced from PubChem (CID 102266953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).