dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate

C16H24O8 — CID 102477970

IUPACdimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate
SMILESCCOC(=O)OC/C=C/CC(CCC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O8/c1-5-23-15(20)24-11-7-6-9-16(13(18)21-3,14(19)22-4)10-8-12(2)17/h6-7H,5,8-11H2,1-4H3/b7-6+
InChIKeyNUKWYZZKFICQJH-VOTSOKGWSA-N
MW344.36 g/mol
LogP1.81
Rot. Bonds10

About dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate

dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate (PubChem CID 102477970) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate
PubChem CID102477970
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Namedimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate
SMILESCCOC(=O)OC/C=C/CC(CCC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O8/c1-5-23-15(20)24-11-7-6-9-16(13(18)21-3,14(19)22-4)10-8-12(2)17/h6-7H,5,8-11H2,1-4H3/b7-6+
InChIKeyNUKWYZZKFICQJH-VOTSOKGWSA-N
XLogP1.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
CID 10425768
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
CID 175796855
CID 175796855
dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 102314061
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101152407
dimethyl 2-[(E)-pent-2-enyl]-2-pent-4-enylpropanedioate
CID 132916406
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
dimethyl 2-[(E)-6-ethoxycarbonyloxy-2-methylidenehex-4-enyl]propanedioate
CID 10686708
ethyl [(E)-4-methylpent-2-enyl] carbonate
CID 101429850
ethyl 2-oxoethyl carbonate
CID 87169722

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate (CID 102477970) is dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate is CCOC(=O)OC/C=C/CC(CCC(C)=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate?
The InChIKey is NUKWYZZKFICQJH-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H24O8/c1-5-23-15(20)24-11-7-6-9-16(13(18)21-3,14(19)22-4)10-8-12(2)17/h6-7H,5,8-11H2,1-4H3/b7-6+.
What are the key properties of dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate?
dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate has a molecular weight of 344.36 g/mol, XLogP of 1.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate is sourced from PubChem (CID 102477970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).