methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate

C13H18O6 — CID 174815653

IUPACmethyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)OCC=C(C)C(=O)OC
InChIInChI=1S/C9H12O4.C4H6O2/c1-4-8(10)13-6-5-7(2)9(11)12-3;1-3-4(5)6-2/h4-5H,1,6H2,2-3H3;3H,1H2,2H3
InChIKeyJXUFLIKKFLDAKM-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.18
Rot. Bonds5

About methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate

methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate (PubChem CID 174815653) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate
PubChem CID174815653
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namemethyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CC(=O)OCC=C(C)C(=O)OC
InChIInChI=1S/C9H12O4.C4H6O2/c1-4-8(10)13-6-5-7(2)9(11)12-3;1-3-4(5)6-2/h4-5H,1,6H2,2-3H3;3H,1H2,2H3
InChIKeyJXUFLIKKFLDAKM-UHFFFAOYSA-N
XLogP1.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 160610529
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CID 174920800
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CID 160519545
butyl 2-methylundec-2-enoate;methyl prop-2-enoate
CID 174897680
methyl 2-methyl-4-pent-4-enoxybut-2-enoate
CID 79114847
methyl (2E)-2-methyl-6-methylideneocta-2,7-dienoate
CID 121220543
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CID 162245850

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate?
The IUPAC name of methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate (CID 174815653) is methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate?
The canonical SMILES for methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate is C=CC(=O)OC.C=CC(=O)OCC=C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate?
The InChIKey is JXUFLIKKFLDAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C4H6O2/c1-4-8(10)13-6-5-7(2)9(11)12-3;1-3-4(5)6-2/h4-5H,1,6H2,2-3H3;3H,1H2,2H3.
What are the key properties of methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate?
methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate has a molecular weight of 270.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-prop-2-enoyloxybut-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 174815653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).