2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C19H30O11 — CID 22058811

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C.OCC(CO)(CO)CO
InChIInChI=1S/C14H18O7.C5H12O4/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;6-1-5(2-7,3-8)4-9/h4-6,15H,1-3,7-10H2;6-9H,1-4H2
InChIKeyMRQASIUWXKSGJQ-UHFFFAOYSA-N
MW434.44 g/mol
LogP-1.91
Rot. Bonds14

About 2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 22058811) has the molecular formula C19H30O11 and a molecular weight of 434.44 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
PubChem CID22058811
Molecular FormulaC19H30O11
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C.OCC(CO)(CO)CO
InChIInChI=1S/C14H18O7.C5H12O4/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;6-1-5(2-7,3-8)4-9/h4-6,15H,1-3,7-10H2;6-9H,1-4H2
InChIKeyMRQASIUWXKSGJQ-UHFFFAOYSA-N
XLogP-1.91
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 22058811) is 2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The InChIKey is MRQASIUWXKSGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7.C5H12O4/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;6-1-5(2-7,3-8)4-9/h4-6,15H,1-3,7-10H2;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 434.44 g/mol, XLogP of -1.91, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 22058811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).