bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate

C14H18O6 — CID 54313812

IUPACbis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=CCOC(=O)CC(OC(=O)C(=C)C)C(=O)OCC=C
InChIInChI=1S/C14H18O6/c1-5-7-18-12(15)9-11(14(17)19-8-6-2)20-13(16)10(3)4/h5-6,11H,1-3,7-9H2,4H3
InChIKeySMSVYSAMJXMIEK-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.32
Rot. Bonds9

About bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate

bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate (PubChem CID 54313812) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate
PubChem CID54313812
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namebis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate
SMILESC=CCOC(=O)CC(OC(=O)C(=C)C)C(=O)OCC=C
InChIInChI=1S/C14H18O6/c1-5-7-18-12(15)9-11(14(17)19-8-6-2)20-13(16)10(3)4/h5-6,11H,1-3,7-9H2,4H3
InChIKeySMSVYSAMJXMIEK-UHFFFAOYSA-N
XLogP1.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The IUPAC name of bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate (CID 54313812) is bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate is C=CCOC(=O)CC(OC(=O)C(=C)C)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate?
The InChIKey is SMSVYSAMJXMIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-7-18-12(15)9-11(14(17)19-8-6-2)20-13(16)10(3)4/h5-6,11H,1-3,7-9H2,4H3.
What are the key properties of bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate?
bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate has a molecular weight of 282.29 g/mol, XLogP of 1.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-(2-methylprop-2-enoyloxy)butanedioate is sourced from PubChem (CID 54313812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).