(2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate

C11H14O4 — CID 15470476

IUPAC(2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate
SMILESC=CCC1=C(OC(C)=O)CC(C)OC1=O
InChIInChI=1S/C11H14O4/c1-4-5-9-10(15-8(3)12)6-7(2)14-11(9)13/h4,7H,1,5-6H2,2-3H3
InChIKeyHLILQPVJPXYJKX-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.72
Rot. Bonds3

About (2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate

(2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate (PubChem CID 15470476) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate.

Molecular Properties

Compound Name(2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate
PubChem CID15470476
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate
SMILESC=CCC1=C(OC(C)=O)CC(C)OC1=O
InChIInChI=1S/C11H14O4/c1-4-5-9-10(15-8(3)12)6-7(2)14-11(9)13/h4,7H,1,5-6H2,2-3H3
InChIKeyHLILQPVJPXYJKX-UHFFFAOYSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
5,6-Dihydro-4-methoxy-6-methyl-2H-pyran-2-one
CID 229844
Dimethyl 4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 304499
Kava
CID 5281052
(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid
CID 44566950
2-ethyl-7-methyl-2H-pyrano[4,3-b]pyran-5-one
CID 44431112
Pyrenocine C
CID 6439921
methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 73054901
Dimethyl 7-Oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 12234536
4H,5H-Pyrano(4,3-b)pyran-4,5-dione, 7,8-dihydro-2,7-dimethyl-
CID 206179
4-(2-Ethoxyethyl)-6-methylpyran-2-one
CID 44344469

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate?
The IUPAC name of (2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate (CID 15470476) is (2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate.
What is the SMILES notation for (2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate?
The canonical SMILES for (2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate is C=CCC1=C(OC(C)=O)CC(C)OC1=O.
What is the InChIKey of (2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate?
The InChIKey is HLILQPVJPXYJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-5-9-10(15-8(3)12)6-7(2)14-11(9)13/h4,7H,1,5-6H2,2-3H3.
What are the key properties of (2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate?
(2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate has a molecular weight of 210.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxo-5-prop-2-enyl-2,3-dihydropyran-4-yl) acetate is sourced from PubChem (CID 15470476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).