2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane

C14H28O7 — CID 159356669

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane
SMILESC1CCOC1.C=C(C)C(=O)OC.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C5H8O2.C4H8O/c6-1-5(2-7,3-8)4-9;1-4(2)5(6)7-3;1-2-4-5-3-1/h6-9H,1-4H2;1H2,2-3H3;1-4H2
InChIKeyLHZXDTGUCCHXKT-UHFFFAOYSA-N
MW308.37 g/mol
LogP-0.53
Rot. Bonds5

About 2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane

2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane (PubChem CID 159356669) has the molecular formula C14H28O7 and a molecular weight of 308.37 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane
PubChem CID159356669
Molecular FormulaC14H28O7
Molecular Weight308.37 g/mol
Exact Mass308.18
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane
SMILESC1CCOC1.C=C(C)C(=O)OC.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C5H8O2.C4H8O/c6-1-5(2-7,3-8)4-9;1-4(2)5(6)7-3;1-2-4-5-3-1/h6-9H,1-4H2;1H2,2-3H3;1-4H2
InChIKeyLHZXDTGUCCHXKT-UHFFFAOYSA-N
XLogP-0.53
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane
CID 90200711
oxolane;propyl 2-methylprop-2-enoate
CID 175153553
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
cyclopropanone;methyl 2-methylprop-2-enoate
CID 69017086
1,2-dimethoxyethane;methyl 2-methylprop-2-enoate
CID 175106203
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane (CID 159356669) is 2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane is C1CCOC1.C=C(C)C(=O)OC.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane?
The InChIKey is LHZXDTGUCCHXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C5H8O2.C4H8O/c6-1-5(2-7,3-8)4-9;1-4(2)5(6)7-3;1-2-4-5-3-1/h6-9H,1-4H2;1H2,2-3H3;1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane?
2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane has a molecular weight of 308.37 g/mol, XLogP of -0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane is sourced from PubChem (CID 159356669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).