[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate

C11H16O8 — CID 139630906

IUPAC[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OC(O)(OC(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C11H16O8/c1-3-8(15)18-11(17,19-9(16)4-2)10(5-12,6-13)7-14/h3-4,12-14,17H,1-2,5-7H2
InChIKeyYQLUHMIQNTWIEM-UHFFFAOYSA-N
MW276.24 g/mol
LogP-1.95
Rot. Bonds8

About [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate

[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 139630906) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID139630906
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OC(O)(OC(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C11H16O8/c1-3-8(15)18-11(17,19-9(16)4-2)10(5-12,6-13)7-14/h3-4,12-14,17H,1-2,5-7H2
InChIKeyYQLUHMIQNTWIEM-UHFFFAOYSA-N
XLogP-1.95
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate (CID 139630906) is [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OC(O)(OC(=O)C=C)C(CO)(CO)CO.
What is the InChIKey of [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is YQLUHMIQNTWIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8/c1-3-8(15)18-11(17,19-9(16)4-2)10(5-12,6-13)7-14/h3-4,12-14,17H,1-2,5-7H2.
What are the key properties of [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate?
[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 276.24 g/mol, XLogP of -1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 139630906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).