(4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate

C12H14O4 — CID 54422090

IUPAC(4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(C)c(C)c(=O)o1
InChIInChI=1S/C12H14O4/c1-7(2)11(13)15-6-10-5-8(3)9(4)12(14)16-10/h5H,1,6H2,2-4H3
InChIKeyWBNPONCKSFMOTP-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.88
Rot. Bonds3

About (4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate

(4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate (PubChem CID 54422090) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate
PubChem CID54422090
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(C)c(C)c(=O)o1
InChIInChI=1S/C12H14O4/c1-7(2)11(13)15-6-10-5-8(3)9(4)12(14)16-10/h5H,1,6H2,2-4H3
InChIKeyWBNPONCKSFMOTP-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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 (4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate (CID 54422090) is (4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(C)c(C)c(=O)o1.
What is the InChIKey of (4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate?
The InChIKey is WBNPONCKSFMOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7(2)11(13)15-6-10-5-8(3)9(4)12(14)16-10/h5H,1,6H2,2-4H3.
What are the key properties of (4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate?
(4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 54422090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).