(2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate

C12H14O4 — CID 53424699

IUPAC(2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)Oc1c(C)occc1=O
InChIInChI=1S/C12H14O4/c1-4-5-8(2)12(14)16-11-9(3)15-7-6-10(11)13/h5-7H,4H2,1-3H3
InChIKeyJDOPMTLEFYDNNZ-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.21
Rot. Bonds3

About (2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate

(2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate (PubChem CID 53424699) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate.

Molecular Properties

Compound Name(2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate
PubChem CID53424699
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)Oc1c(C)occc1=O
InChIInChI=1S/C12H14O4/c1-4-5-8(2)12(14)16-11-9(3)15-7-6-10(11)13/h5-7H,4H2,1-3H3
InChIKeyJDOPMTLEFYDNNZ-UHFFFAOYSA-N
XLogP2.21
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate?
The IUPAC name of (2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate (CID 53424699) is (2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate.
What is the SMILES notation for (2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate?
The canonical SMILES for (2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate is CCC=C(C)C(=O)Oc1c(C)occc1=O.
What is the InChIKey of (2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate?
The InChIKey is JDOPMTLEFYDNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-5-8(2)12(14)16-11-9(3)15-7-6-10(11)13/h5-7H,4H2,1-3H3.
What are the key properties of (2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate?
(2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopyran-3-yl) 2-methylpent-2-enoate is sourced from PubChem (CID 53424699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).