dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate

C11H16O7 — CID 16656103

IUPACdimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate
SMILESCOC(=O)OC/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O7/c1-15-9(12)8(10(13)16-2)6-4-5-7-18-11(14)17-3/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyQSQCTARRLYUJAN-SNAWJCMRSA-N
MW260.24 g/mol
LogP0.68
Rot. Bonds6

About dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate

dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate (PubChem CID 16656103) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate
PubChem CID16656103
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Namedimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate
SMILESCOC(=O)OC/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O7/c1-15-9(12)8(10(13)16-2)6-4-5-7-18-11(14)17-3/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyQSQCTARRLYUJAN-SNAWJCMRSA-N
XLogP0.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[(2E)-2-butenyl]malonate
CID 5466541
triethyl (3E)-3-butene-1,1,4-tricarboxylate
CID 12158192
Propanedioic acid, 2-butenyl-, diethyl ester, (Z)-
CID 5466559
4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10776659
1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10967156
diethyl 2-[(E)-hex-2-enyl]propanedioate
CID 10999194
dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
CID 11822315
trimethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 13156618
dimethyl 2-[(E)-4-(oxan-2-yloxy)but-2-enyl]propanedioate
CID 13403279
dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 135045392
3-Acetoxy-2-methyl-hex-4-enoic acid, methyl ester
CID 5363449

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate (CID 16656103) is dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate is COC(=O)OC/C=C/CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The InChIKey is QSQCTARRLYUJAN-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16O7/c1-15-9(12)8(10(13)16-2)6-4-5-7-18-11(14)17-3/h4-5,8H,6-7H2,1-3H3/b5-4+.
What are the key properties of dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate has a molecular weight of 260.24 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-methoxycarbonyloxybut-2-enyl]propanedioate is sourced from PubChem (CID 16656103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).