2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol

C13H26O6 — CID 87376930

IUPAC2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
SMILESC=C(C)C(=O)OCC(CC)(CO)CO.CC(O)CO
InChIInChI=1S/C10H18O4.C3H8O2/c1-4-10(5-11,6-12)7-14-9(13)8(2)3;1-3(5)2-4/h11-12H,2,4-7H2,1,3H3;3-5H,2H2,1H3
InChIKeyXDMBPDACVISINL-UHFFFAOYSA-N
MW278.34 g/mol
LogP-0.15
Rot. Bonds7

About 2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol

2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol (PubChem CID 87376930) has the molecular formula C13H26O6 and a molecular weight of 278.34 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
PubChem CID87376930
Molecular FormulaC13H26O6
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Name2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
SMILESC=C(C)C(=O)OCC(CC)(CO)CO.CC(O)CO
InChIInChI=1S/C10H18O4.C3H8O2/c1-4-10(5-11,6-12)7-14-9(13)8(2)3;1-3(5)2-4/h11-12H,2,4-7H2,1,3H3;3-5H,2H2,1H3
InChIKeyXDMBPDACVISINL-UHFFFAOYSA-N
XLogP-0.15
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
CID 87795028
benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
CID 67276535
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile
CID 87662194
[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 87773582
[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-[[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 159277614
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 155101057
[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 22182119
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)
CID 162192906
2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol
CID 161151376
2-methylprop-2-eneperoxoic acid;propane-1,2-diol
CID 87451287
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane
CID 90200711

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol (CID 87376930) is 2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol is C=C(C)C(=O)OCC(CC)(CO)CO.CC(O)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol?
The InChIKey is XDMBPDACVISINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C3H8O2/c1-4-10(5-11,6-12)7-14-9(13)8(2)3;1-3(5)2-4/h11-12H,2,4-7H2,1,3H3;3-5H,2H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol?
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol has a molecular weight of 278.34 g/mol, XLogP of -0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol is sourced from PubChem (CID 87376930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).