3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid

C7H8O4 — CID 54180047

IUPAC3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid
SMILESCC(=CC1(C=O)CO1)C(=O)O
InChIInChI=1S/C7H8O4/c1-5(6(9)10)2-7(3-8)4-11-7/h2-3H,4H2,1H3,(H,9,10)
InChIKeyPBDQOURLGMPGJA-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.01
Rot. Bonds3

About 3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid

3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid (PubChem CID 54180047) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid
PubChem CID54180047
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid
SMILESCC(=CC1(C=O)CO1)C(=O)O
InChIInChI=1S/C7H8O4/c1-5(6(9)10)2-7(3-8)4-11-7/h2-3H,4H2,1H3,(H,9,10)
InChIKeyPBDQOURLGMPGJA-UHFFFAOYSA-N
XLogP-0.01
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid
CID 139726140
(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid
CID 21029123
(Z)-3-(1-methoxycyclopentyl)-2-methylprop-2-enoic acid
CID 131413534
2-methyl-3-[1-(oxiran-2-yl)cyclohexyl]prop-2-enoic acid
CID 57185922
3-(1-ethylcyclodecyl)-2-methylprop-2-enoic acid
CID 68582544
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;yttrium
CID 76824008
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
cyclodecane;methanol;2-methylbut-2-enoic acid
CID 174824435
tris(cyclodecane);methanol;2-methylbut-2-enoic acid
CID 174470242
2-methylbut-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173148630

Frequently Asked Questions

What is the IUPAC name of 3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid (CID 54180047) is 3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid is CC(=CC1(C=O)CO1)C(=O)O.
What is the InChIKey of 3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid?
The InChIKey is PBDQOURLGMPGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-5(6(9)10)2-7(3-8)4-11-7/h2-3H,4H2,1H3,(H,9,10).
What are the key properties of 3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid?
3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid has a molecular weight of 156.14 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formyloxiran-2-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 54180047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).