methyl 2,2-bis(hydroxymethyl)but-3-enoate

C7H12O4 — CID 171905249

IUPACmethyl 2,2-bis(hydroxymethyl)but-3-enoate
SMILESC=CC(CO)(CO)C(=O)OC
InChIInChI=1S/C7H12O4/c1-3-7(4-8,5-9)6(10)11-2/h3,8-9H,1,4-5H2,2H3
InChIKeyWHJDBMQEQUGNGF-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.68
Rot. Bonds4

About methyl 2,2-bis(hydroxymethyl)but-3-enoate

methyl 2,2-bis(hydroxymethyl)but-3-enoate (PubChem CID 171905249) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 2,2-bis(hydroxymethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2,2-bis(hydroxymethyl)but-3-enoate
PubChem CID171905249
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 2,2-bis(hydroxymethyl)but-3-enoate
SMILESC=CC(CO)(CO)C(=O)OC
InChIInChI=1S/C7H12O4/c1-3-7(4-8,5-9)6(10)11-2/h3,8-9H,1,4-5H2,2H3
InChIKeyWHJDBMQEQUGNGF-UHFFFAOYSA-N
XLogP-0.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
methyl 2-ethenyl-2-ethyl-7-methyloct-6-enoate
CID 89487800
3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 159574847
methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate
CID 18924168
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
methyl 2-butyl-2-(hydroxymethyl)hexanoate
CID 175319412
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
methyl 3-hydroxy-2-methyl-2-(methylamino)propanoate
CID 126976728
dimethyl 2-hydroxy-2,3,3-trimethylbutanedioate
CID 11390086
dimethyl 2-butyl-2-(2-methylbut-3-en-2-yl)propanedioate
CID 23726696
methyl 2-(chloroamino)-3-hydroxy-2-methylpropanoate
CID 59377336

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis(hydroxymethyl)but-3-enoate?
The IUPAC name of methyl 2,2-bis(hydroxymethyl)but-3-enoate (CID 171905249) is methyl 2,2-bis(hydroxymethyl)but-3-enoate.
What is the SMILES notation for methyl 2,2-bis(hydroxymethyl)but-3-enoate?
The canonical SMILES for methyl 2,2-bis(hydroxymethyl)but-3-enoate is C=CC(CO)(CO)C(=O)OC.
What is the InChIKey of methyl 2,2-bis(hydroxymethyl)but-3-enoate?
The InChIKey is WHJDBMQEQUGNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-7(4-8,5-9)6(10)11-2/h3,8-9H,1,4-5H2,2H3.
What are the key properties of methyl 2,2-bis(hydroxymethyl)but-3-enoate?
methyl 2,2-bis(hydroxymethyl)but-3-enoate has a molecular weight of 160.17 g/mol, XLogP of -0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis(hydroxymethyl)but-3-enoate is sourced from PubChem (CID 171905249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).