2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid

C17H30O9 — CID 174476638

IUPAC2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)O.COC(C)C(CO)(CO)CO
InChIInChI=1S/C7H16O4.C7H10O3.C3H4O2/c1-6(11-2)7(3-8,4-9)5-10;1-5(2)7(8)10-4-6-3-9-6;1-2-3(4)5/h6,8-10H,3-5H2,1-2H3;6H,1,3-4H2,2H3;2H,1H2,(H,4,5)
InChIKeyVFTLSLSKCGNXAC-UHFFFAOYSA-N
MW378.42 g/mol
LogP-0.25
Rot. Bonds9

About 2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid

2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 174476638) has the molecular formula C17H30O9 and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
PubChem CID174476638
Molecular FormulaC17H30O9
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC Name2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)O.COC(C)C(CO)(CO)CO
InChIInChI=1S/C7H16O4.C7H10O3.C3H4O2/c1-6(11-2)7(3-8,4-9)5-10;1-5(2)7(8)10-4-6-3-9-6;1-2-3(4)5/h6,8-10H,3-5H2,1-2H3;6H,1,3-4H2,2H3;2H,1H2,(H,4,5)
InChIKeyVFTLSLSKCGNXAC-UHFFFAOYSA-N
XLogP-0.25
TPSA146.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
N-butoxy-N-methylprop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174830749
N-(hydroxymethyl)prop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158465618
[2-(hydroxymethyl)-3-methoxy-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 54077344
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 175778855
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 6440984

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid?
The IUPAC name of 2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid (CID 174476638) is 2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OCC1CO1.C=CC(=O)O.COC(C)C(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid?
The InChIKey is VFTLSLSKCGNXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4.C7H10O3.C3H4O2/c1-6(11-2)7(3-8,4-9)5-10;1-5(2)7(8)10-4-6-3-9-6;1-2-3(4)5/h6,8-10H,3-5H2,1-2H3;6H,1,3-4H2,2H3;2H,1H2,(H,4,5).
What are the key properties of 2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid?
2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 378.42 g/mol, XLogP of -0.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(1-methoxyethyl)propane-1,3-diol;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 174476638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).