[4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate

C9H12O6 — CID 59798808

IUPAC[4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate
SMILESC=C(CC(=O)OCCO)OC(=O)C1CO1
InChIInChI=1S/C9H12O6/c1-6(4-8(11)13-3-2-10)15-9(12)7-5-14-7/h7,10H,1-5H2
InChIKeyNYHHWCUPBNYHMD-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.63
Rot. Bonds6

About [4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate

[4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate (PubChem CID 59798808) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is [4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate.

Molecular Properties

Compound Name[4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate
PubChem CID59798808
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name[4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate
SMILESC=C(CC(=O)OCCO)OC(=O)C1CO1
InChIInChI=1S/C9H12O6/c1-6(4-8(11)13-3-2-10)15-9(12)7-5-14-7/h7,10H,1-5H2
InChIKeyNYHHWCUPBNYHMD-UHFFFAOYSA-N
XLogP-0.63
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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-ylmethanol
CID 131732609
tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 66984791
3-(2-hydroxyethoxy)-3-oxopropanedithioic acid
CID 174999817
[(2R)-oxiran-2-yl]methyl (2R)-oxirane-2-carboxylate
CID 129390270
4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate
CID 59710700
2-hydroxyethyl propanoate;propanoic acid
CID 175568032
N-[2-hydroxyethoxy(oxiran-2-yl)methyl]-2-methylprop-2-enamide
CID 155658790
hexyl oxirane-2-carboxylate
CID 57150348
ethoxyethane;2-hydroxyethyl propanoate
CID 87293402
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
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 [4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate?
The IUPAC name of [4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate (CID 59798808) is [4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate.
What is the SMILES notation for [4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate?
The canonical SMILES for [4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate is C=C(CC(=O)OCCO)OC(=O)C1CO1.
What is the InChIKey of [4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate?
The InChIKey is NYHHWCUPBNYHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-6(4-8(11)13-3-2-10)15-9(12)7-5-14-7/h7,10H,1-5H2.
What are the key properties of [4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate?
[4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate has a molecular weight of 216.19 g/mol, XLogP of -0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethoxy)-4-oxobut-1-en-2-yl] oxirane-2-carboxylate is sourced from PubChem (CID 59798808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).