[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane

C13H24O6 — CID 90200711

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane
SMILESC1CCOC1.C=C(C)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C9H16O5.C4H8O/c1-7(2)8(13)14-6-9(3-10,4-11)5-12;1-2-4-5-3-1/h10-12H,1,3-6H2,2H3;1-4H2
InChIKeyQFEBFCXOBXVFOY-UHFFFAOYSA-N
MW276.33 g/mol
LogP-0.13
Rot. Bonds6

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane (PubChem CID 90200711) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane
PubChem CID90200711
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane
SMILESC1CCOC1.C=C(C)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C9H16O5.C4H8O/c1-7(2)8(13)14-6-9(3-10,4-11)5-12;1-2-4-5-3-1/h10-12H,1,3-6H2,2H3;1-4H2
InChIKeyQFEBFCXOBXVFOY-UHFFFAOYSA-N
XLogP-0.13
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane
CID 159356669
oxolane;propyl 2-methylprop-2-enoate
CID 175153553
[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
CID 87795028
[2,2-bis(hydroxymethyl)-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
CID 89388463
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
[3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid
CID 58971329
[2-hydroxy-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87558283
4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate
CID 59248519
(2,2-dicyclopentyl-2-hydroxyethyl) 2-methylprop-2-enoate
CID 57100902
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(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)
CID 172699424

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane (CID 90200711) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane is C1CCOC1.C=C(C)C(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane?
The InChIKey is QFEBFCXOBXVFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5.C4H8O/c1-7(2)8(13)14-6-9(3-10,4-11)5-12;1-2-4-5-3-1/h10-12H,1,3-6H2,2H3;1-4H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane has a molecular weight of 276.33 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane is sourced from PubChem (CID 90200711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).