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

C25H34O13 — CID 159645135

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)(CO)COC(=O)C=C.C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C14H18O7.C11H16O6/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;1-3-9(14)16-7-11(5-12,6-13)8-17-10(15)4-2/h4-6,15H,1-3,7-10H2;3-4,12-13H,1-2,5-8H2
InChIKeyMQWAHMQCVCCEJQ-UHFFFAOYSA-N
MW542.53 g/mol
LogP-0.43
Rot. Bonds18

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

[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 159645135) has the molecular formula C25H34O13 and a molecular weight of 542.53 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
PubChem CID159645135
Molecular FormulaC25H34O13
Molecular Weight542.53 g/mol
Exact Mass542.20
IUPAC Name[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)(CO)COC(=O)C=C.C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C14H18O7.C11H16O6/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;1-3-9(14)16-7-11(5-12,6-13)8-17-10(15)4-2/h4-6,15H,1-3,7-10H2;3-4,12-13H,1-2,5-8H2
InChIKeyMQWAHMQCVCCEJQ-UHFFFAOYSA-N
XLogP-0.43
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The IUPAC name of [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 159645135) is [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
What is the SMILES notation for [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The canonical SMILES for [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(CO)(CO)COC(=O)C=C.C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The InChIKey is MQWAHMQCVCCEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7.C11H16O6/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;1-3-9(14)16-7-11(5-12,6-13)8-17-10(15)4-2/h4-6,15H,1-3,7-10H2;3-4,12-13H,1-2,5-8H2.
What are the key properties of [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 542.53 g/mol, XLogP of -0.43, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 159645135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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