hydroxymethyl 2-methylprop-2-enoate

C20H32O12 — CID 159274421

IUPAChydroxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO
InChIInChI=1S/4C5H8O3/c4*1-4(2)5(7)8-3-6/h4*6H,1,3H2,2H3
InChIKeyKYCSQZNCTQMNJC-UHFFFAOYSA-N
MW464.46 g/mol
LogP0.22
Rot. Bonds8

About hydroxymethyl 2-methylprop-2-enoate

hydroxymethyl 2-methylprop-2-enoate (PubChem CID 159274421) has the molecular formula C20H32O12 and a molecular weight of 464.46 g/mol. Its IUPAC name is hydroxymethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehydroxymethyl 2-methylprop-2-enoate
PubChem CID159274421
Molecular FormulaC20H32O12
Molecular Weight464.46 g/mol
Exact Mass464.19
IUPAC Namehydroxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO
InChIInChI=1S/4C5H8O3/c4*1-4(2)5(7)8-3-6/h4*6H,1,3H2,2H3
InChIKeyKYCSQZNCTQMNJC-UHFFFAOYSA-N
XLogP0.22
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973
tris(hydroxymethyl 2-methylprop-2-enoate);propane
CID 157070076
hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane
CID 160775085
2-hydroxyethyl prop-2-enoate;hydroxymethyl 2-methylprop-2-enoate
CID 159156853
ethyl 2-methylprop-2-enoate
CID 130475774
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;methane
CID 159235789
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane
CID 158577416

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2-methylprop-2-enoate?
The IUPAC name of hydroxymethyl 2-methylprop-2-enoate (CID 159274421) is hydroxymethyl 2-methylprop-2-enoate.
What is the SMILES notation for hydroxymethyl 2-methylprop-2-enoate?
The canonical SMILES for hydroxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.
What is the InChIKey of hydroxymethyl 2-methylprop-2-enoate?
The InChIKey is KYCSQZNCTQMNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H8O3/c4*1-4(2)5(7)8-3-6/h4*6H,1,3H2,2H3.
What are the key properties of hydroxymethyl 2-methylprop-2-enoate?
hydroxymethyl 2-methylprop-2-enoate has a molecular weight of 464.46 g/mol, XLogP of 0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159274421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).