ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid

C9H16O4 — CID 175380633

IUPACethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
SMILESCC(=CCC1CO1)C(=O)O.CCO
InChIInChI=1S/C7H10O3.C2H6O/c1-5(7(8)9)2-3-6-4-10-6;1-2-3/h2,6H,3-4H2,1H3,(H,8,9);3H,2H2,1H3
InChIKeyBTONWSZAYZRSRM-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.80
Rot. Bonds3

About ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid

ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid (PubChem CID 175380633) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid.

Molecular Properties

Compound Nameethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
PubChem CID175380633
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
SMILESCC(=CCC1CO1)C(=O)O.CCO
InChIInChI=1S/C7H10O3.C2H6O/c1-5(7(8)9)2-3-6-4-10-6;1-2-3/h2,6H,3-4H2,1H3,(H,8,9);3H,2H2,1H3
InChIKeyBTONWSZAYZRSRM-UHFFFAOYSA-N
XLogP0.80
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173299957
2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid
CID 173084120
9H-fluorene;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175383230
2-ethyl-4-(oxiran-2-yl)but-2-enoic acid
CID 90914054
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175776964
(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid
CID 87113705
phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate
CID 173274711
1-hydroxybutyl 2-methyl-4-(oxiran-2-yl)but-2-enoate
CID 175450858
2-methyl-4-(3-methyloxiran-2-yl)but-2-enoic acid
CID 90700431
2-hydroxyethyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enamide
CID 173160147
2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173148630
oxiran-2-ylmethyl 2-methylpent-2-enoate
CID 57029570

Frequently Asked Questions

What is the IUPAC name of ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid?
The IUPAC name of ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid (CID 175380633) is ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid.
What is the SMILES notation for ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid?
The canonical SMILES for ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid is CC(=CCC1CO1)C(=O)O.CCO.
What is the InChIKey of ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid?
The InChIKey is BTONWSZAYZRSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C2H6O/c1-5(7(8)9)2-3-6-4-10-6;1-2-3/h2,6H,3-4H2,1H3,(H,8,9);3H,2H2,1H3.
What are the key properties of ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid?
ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid has a molecular weight of 188.22 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid is sourced from PubChem (CID 175380633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).