[4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate

C12H14O6 — CID 87639240

IUPAC[4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(O)CO
InChIInChI=1S/C12H14O6/c1-4-8(14)12(9(15)5-2,10(16)7-13)18-11(17)6-3/h4-6,10,13,16H,1-3,7H2
InChIKeyGWFLDICHNAZIRT-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.68
Rot. Bonds8

About [4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate

[4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate (PubChem CID 87639240) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is [4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate
PubChem CID87639240
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name[4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(O)CO
InChIInChI=1S/C12H14O6/c1-4-8(14)12(9(15)5-2,10(16)7-13)18-11(17)6-3/h4-6,10,13,16H,1-3,7H2
InChIKeyGWFLDICHNAZIRT-UHFFFAOYSA-N
XLogP-0.68
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate?
The IUPAC name of [4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate (CID 87639240) is [4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate.
What is the SMILES notation for [4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate?
The canonical SMILES for [4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate is C=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(O)CO.
What is the InChIKey of [4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate?
The InChIKey is GWFLDICHNAZIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-4-8(14)12(9(15)5-2,10(16)7-13)18-11(17)6-3/h4-6,10,13,16H,1-3,7H2.
What are the key properties of [4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate?
[4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate has a molecular weight of 254.24 g/mol, XLogP of -0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-dihydroxyethyl)-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate is sourced from PubChem (CID 87639240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).