1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate

C12H16O4 — CID 175499446

IUPAC1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate
SMILESC=CCOC(=O)CC(=C)C(=O)OCC=CC
InChIInChI=1S/C12H16O4/c1-4-6-8-16-12(14)10(3)9-11(13)15-7-5-2/h4-6H,2-3,7-9H2,1H3
InChIKeyXZOWDTVWLCKEKA-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.78
Rot. Bonds7

About 1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate

1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate (PubChem CID 175499446) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate
PubChem CID175499446
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate
SMILESC=CCOC(=O)CC(=C)C(=O)OCC=CC
InChIInChI=1S/C12H16O4/c1-4-6-8-16-12(14)10(3)9-11(13)15-7-5-2/h4-6H,2-3,7-9H2,1H3
InChIKeyXZOWDTVWLCKEKA-UHFFFAOYSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-prop-2-enyl 1-O-tris(trimethylsilyl)silyl 2-methylidenebutanedioate
CID 87206657
prop-2-enyl 2-methylidenebutanoate
CID 12684713
magnesium;bis(prop-2-enyl) propanedioate;hydride
CID 173327866
prop-2-enyl 4-(dimethylamino)-2-methylidenebutanoate
CID 87182832
bis(2-prop-1-enoxyethyl) 2-methylidenebutanedioate
CID 87920917
prop-2-enyl 2-(fluoromethyl)prop-2-enoate
CID 67041234
prop-2-enyl 2-(acetyloxymethyl)prop-2-enoate
CID 87121209
2-O-[(E)-pent-2-enyl] 1-O-prop-2-enyl oxalate
CID 155300738
prop-2-enyl 4-hydroxy-3-methylbut-3-enoate
CID 173153016
but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
CID 175499434
[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
CID 139893647
non-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
CID 175499426

Frequently Asked Questions

What is the IUPAC name of 1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate (CID 175499446) is 1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate is C=CCOC(=O)CC(=C)C(=O)OCC=CC.
What is the InChIKey of 1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate?
The InChIKey is XZOWDTVWLCKEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-6-8-16-12(14)10(3)9-11(13)15-7-5-2/h4-6H,2-3,7-9H2,1H3.
What are the key properties of 1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate?
1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate has a molecular weight of 224.26 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate is sourced from PubChem (CID 175499446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).