[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate

C9H16O5 — CID 10219877

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C9H16O5/c1-7(2)8(13)14-6-9(3-10,4-11)5-12/h10-12H,1,3-6H2,2H3
InChIKeyAPZPSKFMSWZPKL-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.93
Rot. Bonds6

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate (PubChem CID 10219877) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
PubChem CID10219877
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C9H16O5/c1-7(2)8(13)14-6-9(3-10,4-11)5-12/h10-12H,1,3-6H2,2H3
InChIKeyAPZPSKFMSWZPKL-UHFFFAOYSA-N
XLogP-0.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate (CID 10219877) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate?
The InChIKey is APZPSKFMSWZPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-7(2)8(13)14-6-9(3-10,4-11)5-12/h10-12H,1,3-6H2,2H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate has a molecular weight of 204.22 g/mol, XLogP of -0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 10219877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).