2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid

C14H22O7 — CID 175776964

IUPAC2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
SMILESC=C(C)C(=O)OCC(O)CO.CC(=CCC1CO1)C(=O)O
InChIInChI=1S/C7H12O4.C7H10O3/c1-5(2)7(10)11-4-6(9)3-8;1-5(7(8)9)2-3-6-4-10-6/h6,8-9H,1,3-4H2,2H3;2,6H,3-4H2,1H3,(H,8,9)
InChIKeyCZMXGIPTZZQZLY-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.27
Rot. Bonds7

About 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid

2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid (PubChem CID 175776964) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
PubChem CID175776964
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
SMILESC=C(C)C(=O)OCC(O)CO.CC(=CCC1CO1)C(=O)O
InChIInChI=1S/C7H12O4.C7H10O3/c1-5(2)7(10)11-4-6(9)3-8;1-5(7(8)9)2-3-6-4-10-6/h6,8-9H,1,3-4H2,2H3;2,6H,3-4H2,1H3,(H,8,9)
InChIKeyCZMXGIPTZZQZLY-UHFFFAOYSA-N
XLogP0.27
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid?
The IUPAC name of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid (CID 175776964) is 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid.
What is the SMILES notation for 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid?
The canonical SMILES for 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid is C=C(C)C(=O)OCC(O)CO.CC(=CCC1CO1)C(=O)O.
What is the InChIKey of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid?
The InChIKey is CZMXGIPTZZQZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C7H10O3/c1-5(2)7(10)11-4-6(9)3-8;1-5(7(8)9)2-3-6-4-10-6/h6,8-9H,1,3-4H2,2H3;2,6H,3-4H2,1H3,(H,8,9).
What are the key properties of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid?
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid has a molecular weight of 302.32 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid is sourced from PubChem (CID 175776964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).