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

C11H20O5 — CID 18964321

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C11H20O5/c1-8(2)9(3)10(15)16-7-11(4-12,5-13)6-14/h12-14H,4-7H2,1-3H3
InChIKeyMMKQOHZSLACLBL-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.15
Rot. Bonds6

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

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate (PubChem CID 18964321) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate
PubChem CID18964321
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C11H20O5/c1-8(2)9(3)10(15)16-7-11(4-12,5-13)6-14/h12-14H,4-7H2,1-3H3
InChIKeyMMKQOHZSLACLBL-UHFFFAOYSA-N
XLogP-0.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.15
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] 2,3-dimethylbut-2-enoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate (CID 18964321) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate is CC(C)=C(C)C(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate?
The InChIKey is MMKQOHZSLACLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-8(2)9(3)10(15)16-7-11(4-12,5-13)6-14/h12-14H,4-7H2,1-3H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dimethylbut-2-enoate has a molecular weight of 232.28 g/mol, XLogP of -0.15, 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] 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 18964321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).