2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid

C23H32O8 — CID 174989073

IUPAC2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid
SMILESCC(CO)CO.O=C(O)c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C19H22O6.C4H10O2/c20-19(21)18-2-10(1-11-6-22-11)15(3-12-7-23-12)16(4-13-8-24-13)17(18)5-14-9-25-14;1-4(2-5)3-6/h2,11-14H,1,3-9H2,(H,20,21);4-6H,2-3H2,1H3
InChIKeyZBGSNIDKYVIYRO-UHFFFAOYSA-N
MW436.50 g/mol
LogP0.76
Rot. Bonds11

About 2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid

2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid (PubChem CID 174989073) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid
PubChem CID174989073
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid
SMILESCC(CO)CO.O=C(O)c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C19H22O6.C4H10O2/c20-19(21)18-2-10(1-11-6-22-11)15(3-12-7-23-12)16(4-13-8-24-13)17(18)5-14-9-25-14;1-4(2-5)3-6/h2,11-14H,1,3-9H2,(H,20,21);4-6H,2-3H2,1H3
InChIKeyZBGSNIDKYVIYRO-UHFFFAOYSA-N
XLogP0.76
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid?
The IUPAC name of 2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid (CID 174989073) is 2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid.
What is the SMILES notation for 2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid?
The canonical SMILES for 2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid is CC(CO)CO.O=C(O)c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid?
The InChIKey is ZBGSNIDKYVIYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6.C4H10O2/c20-19(21)18-2-10(1-11-6-22-11)15(3-12-7-23-12)16(4-13-8-24-13)17(18)5-14-9-25-14;1-4(2-5)3-6/h2,11-14H,1,3-9H2,(H,20,21);4-6H,2-3H2,1H3.
What are the key properties of 2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid?
2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid has a molecular weight of 436.50 g/mol, XLogP of 0.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane-1,3-diol;2,3,4,5-tetrakis(oxiran-2-ylmethyl)benzoic acid is sourced from PubChem (CID 174989073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).