[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid

C18H24O9 — CID 158124714

IUPAC[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C14H18O7.C4H6O2/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;1-3(2)4(5)6/h4-6,15H,1-3,7-10H2;1H2,2H3,(H,5,6)
InChIKeyFSAHIMVAHCLFFI-UHFFFAOYSA-N
MW384.38 g/mol
LogP0.80
Rot. Bonds11

About [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid

[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 158124714) has the molecular formula C18H24O9 and a molecular weight of 384.38 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid
PubChem CID158124714
Molecular FormulaC18H24O9
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Name[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C14H18O7.C4H6O2/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;1-3(2)4(5)6/h4-6,15H,1-3,7-10H2;1H2,2H3,(H,5,6)
InChIKeyFSAHIMVAHCLFFI-UHFFFAOYSA-N
XLogP0.80
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid (CID 158124714) is [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is FSAHIMVAHCLFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7.C4H6O2/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;1-3(2)4(5)6/h4-6,15H,1-3,7-10H2;1H2,2H3,(H,5,6).
What are the key properties of [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid?
[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 384.38 g/mol, XLogP of 0.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 158124714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).