hydroxymethyl 4-hydroxy-2-methylidenebutanoate

C6H10O4 — CID 22358531

IUPAChydroxymethyl 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)OCO
InChIInChI=1S/C6H10O4/c1-5(2-3-7)6(9)10-4-8/h7-8H,1-4H2
InChIKeyVXSIVSLGFRJXDO-UHFFFAOYSA-N
MW146.14 g/mol
LogP-0.58
Rot. Bonds4

About hydroxymethyl 4-hydroxy-2-methylidenebutanoate

hydroxymethyl 4-hydroxy-2-methylidenebutanoate (PubChem CID 22358531) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is hydroxymethyl 4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namehydroxymethyl 4-hydroxy-2-methylidenebutanoate
PubChem CID22358531
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namehydroxymethyl 4-hydroxy-2-methylidenebutanoate
SMILESC=C(CCO)C(=O)OCO
InChIInChI=1S/C6H10O4/c1-5(2-3-7)6(9)10-4-8/h7-8H,1-4H2
InChIKeyVXSIVSLGFRJXDO-UHFFFAOYSA-N
XLogP-0.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-hydroxy-2-methylidenebutanoyl)oxy-2-methylidenebutanoic acid
CID 57167665
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
trimethoxymethyl 4-hydroxy-2-methylidenebutanoate
CID 139754318
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973
tris(hydroxymethyl 2-methylprop-2-enoate);propane
CID 157070076
6-(5-hydroxy-2-methylidenepentanoyl)oxy-2-methylidenehexanoic acid
CID 57278988
3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid
CID 170666581
sodium 4-hydroxy-2-methylidenebutanoate
CID 23685103
(1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate
CID 57260596
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] 6-hydroxy-5,5-bis(hydroxymethyl)-2-methylidenehexanoate
CID 87586892

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 4-hydroxy-2-methylidenebutanoate?
The IUPAC name of hydroxymethyl 4-hydroxy-2-methylidenebutanoate (CID 22358531) is hydroxymethyl 4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for hydroxymethyl 4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for hydroxymethyl 4-hydroxy-2-methylidenebutanoate is C=C(CCO)C(=O)OCO.
What is the InChIKey of hydroxymethyl 4-hydroxy-2-methylidenebutanoate?
The InChIKey is VXSIVSLGFRJXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-5(2-3-7)6(9)10-4-8/h7-8H,1-4H2.
What are the key properties of hydroxymethyl 4-hydroxy-2-methylidenebutanoate?
hydroxymethyl 4-hydroxy-2-methylidenebutanoate has a molecular weight of 146.14 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 22358531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).