1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate

C8H12O4 — CID 15370869

IUPAC1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate
SMILESC=C(C)COC(=O)CC(=O)OC
InChIInChI=1S/C8H12O4/c1-6(2)5-12-8(10)4-7(9)11-3/h1,4-5H2,2-3H3
InChIKeyBZNKHPRLWUFBOG-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About 1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate

1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate (PubChem CID 15370869) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate
PubChem CID15370869
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate
SMILESC=C(C)COC(=O)CC(=O)OC
InChIInChI=1S/C8H12O4/c1-6(2)5-12-8(10)4-7(9)11-3/h1,4-5H2,2-3H3
InChIKeyBZNKHPRLWUFBOG-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-3-methylidenepent-4-enoate
CID 89146578
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
methyl 2-prop-1-en-2-yloxyacetate
CID 90436519
CID 87726616
CID 87726616
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
1-O-methyl 3-O-(2-methylprop-2-enyl) 2-hydroxypropanedioate
CID 15370871
1-O-methyl 4-O-[2-(2-methylprop-2-enoxy)ethyl] butanedioate
CID 123402885
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
2-methylprop-2-enyl octadecanoate
CID 21312845
3-O-(2-aminoethyl) 1-O-methyl propanedioate
CID 57313021
potassium 2-methylprop-2-enyl carbonate
CID 175917909
2-carbamoylprop-2-enyl 3-oxobutanoate
CID 141125597

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate?
The IUPAC name of 1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate (CID 15370869) is 1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate?
The canonical SMILES for 1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate is C=C(C)COC(=O)CC(=O)OC.
What is the InChIKey of 1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate?
The InChIKey is BZNKHPRLWUFBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(2)5-12-8(10)4-7(9)11-3/h1,4-5H2,2-3H3.
What are the key properties of 1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate?
1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(2-methylprop-2-enyl) propanedioate is sourced from PubChem (CID 15370869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).