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

C11H16O7 — CID 10106655

IUPACdimethyl 2-[(Z)-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-PLNGDYQASA-N
MW260.24 g/mol
LogP0.68
Rot. Bonds6

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

dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate (PubChem CID 10106655) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate
PubChem CID10106655
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Namedimethyl 2-[(Z)-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-PLNGDYQASA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate (CID 10106655) is dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-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-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
The InChIKey is QSQCTARRLYUJAN-PLNGDYQASA-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-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate?
dimethyl 2-[(Z)-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-[(Z)-4-methoxycarbonyloxybut-2-enyl]propanedioate is sourced from PubChem (CID 10106655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).