2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate

C8H12O4 — CID 90892829

IUPAC2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate
SMILESCC(=CC1CO1)C(=O)OCCO
InChIInChI=1S/C8H12O4/c1-6(4-7-5-12-7)8(10)11-3-2-9/h4,7,9H,2-3,5H2,1H3
InChIKeyACDIYOGHEANEPS-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.13
Rot. Bonds4

About 2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate

2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate (PubChem CID 90892829) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate
PubChem CID90892829
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate
SMILESCC(=CC1CO1)C(=O)OCCO
InChIInChI=1S/C8H12O4/c1-6(4-7-5-12-7)8(10)11-3-2-9/h4,7,9H,2-3,5H2,1H3
InChIKeyACDIYOGHEANEPS-UHFFFAOYSA-N
XLogP-0.13
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethanol
CID 131732609
2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
2-hydroxyethyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enamide
CID 173160147
1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 178064848
4-hydroxybutyl 3-[3-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoate
CID 174660347
2-hydroxyethyl 2-methyl-3-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)prop-2-enoate
CID 175502794
2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
2-(oxiran-2-ylmethoxy)ethyl 2-methylbut-2-enoate
CID 174745947
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 86750009
2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
CID 159846349

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate?
The IUPAC name of 2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate (CID 90892829) is 2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate is CC(=CC1CO1)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate?
The InChIKey is ACDIYOGHEANEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(4-7-5-12-7)8(10)11-3-2-9/h4,7,9H,2-3,5H2,1H3.
What are the key properties of 2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate?
2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate has a molecular weight of 172.18 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate is sourced from PubChem (CID 90892829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).