dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate

C11H16O6 — CID 101057484

IUPACdimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate
SMILESC=CC(COC(C)=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-5-8(6-17-7(2)12)9(10(13)15-3)11(14)16-4/h5,8-9H,1,6H2,2-4H3
InChIKeyGWOFFYNQPJXPTL-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.31
Rot. Bonds6

About dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate

dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate (PubChem CID 101057484) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate
PubChem CID101057484
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namedimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate
SMILESC=CC(COC(C)=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O6/c1-5-8(6-17-7(2)12)9(10(13)15-3)11(14)16-4/h5,8-9H,1,6H2,2-4H3
InChIKeyGWOFFYNQPJXPTL-UHFFFAOYSA-N
XLogP0.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl allylmalonate
CID 74900
Dimethyl allylmalonate
CID 574826
Diethyl 2-allyl-2-methylmalonate
CID 4383937
Diethyl prop-1-en-2-ylpropanedioate
CID 278344
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
Diethyl 2-(1-methyl-2-propenyl)malonate
CID 533777
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
Dimethyl 2-but-3-en-2-ylpropanedioate
CID 10910248
Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester
CID 11009713
dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate
CID 11063123
Triethyl but-3-ene-1,1,1-tricarboxylate
CID 12882150
Diethyl 2-(1-fluoroprop-2-enyl)propanedioate
CID 88711604

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate (CID 101057484) is dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate is C=CC(COC(C)=O)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate?
The InChIKey is GWOFFYNQPJXPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-5-8(6-17-7(2)12)9(10(13)15-3)11(14)16-4/h5,8-9H,1,6H2,2-4H3.
What are the key properties of dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate?
dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate has a molecular weight of 244.24 g/mol, XLogP of 0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-acetyloxybut-3-en-2-yl)propanedioate is sourced from PubChem (CID 101057484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).