methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate

C12H18O3 — CID 13426363

IUPACmethyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/C1(C)CCC(C)=CO1
InChIInChI=1S/C12H18O3/c1-9-5-6-12(3,15-8-9)7-10(2)11(13)14-4/h7-8H,5-6H2,1-4H3/b10-7+
InChIKeyUNZUNHIIRBTEKX-JXMROGBWSA-N
MW210.27 g/mol
LogP2.58
Rot. Bonds2

About methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate

methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate (PubChem CID 13426363) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate
PubChem CID13426363
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/C1(C)CCC(C)=CO1
InChIInChI=1S/C12H18O3/c1-9-5-6-12(3,15-8-9)7-10(2)11(13)14-4/h7-8H,5-6H2,1-4H3/b10-7+
InChIKeyUNZUNHIIRBTEKX-JXMROGBWSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate (CID 13426363) is methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate is COC(=O)/C(C)=C/C1(C)CCC(C)=CO1.
What is the InChIKey of methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate?
The InChIKey is UNZUNHIIRBTEKX-JXMROGBWSA-N. The full InChI is InChI=1S/C12H18O3/c1-9-5-6-12(3,15-8-9)7-10(2)11(13)14-4/h7-8H,5-6H2,1-4H3/b10-7+.
What are the key properties of methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate?
methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,5-dimethyl-3,4-dihydropyran-2-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 13426363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).