(E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid

C7H10O4 — CID 139726140

IUPAC(E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\[C@@]1(CO)CO1)C(=O)O
InChIInChI=1S/C7H10O4/c1-5(6(9)10)2-7(3-8)4-11-7/h2,8H,3-4H2,1H3,(H,9,10)/b5-2+/t7-/m1/s1
InChIKeyRPIJGPCOGXNVRW-AJCRVFRXSA-N
MW158.15 g/mol
LogP-0.22
Rot. Bonds3

About (E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid

(E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid (PubChem CID 139726140) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid
PubChem CID139726140
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\[C@@]1(CO)CO1)C(=O)O
InChIInChI=1S/C7H10O4/c1-5(6(9)10)2-7(3-8)4-11-7/h2,8H,3-4H2,1H3,(H,9,10)/b5-2+/t7-/m1/s1
InChIKeyRPIJGPCOGXNVRW-AJCRVFRXSA-N
XLogP-0.22
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.22
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid (CID 139726140) is (E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid is C/C(=C\[C@@]1(CO)CO1)C(=O)O.
What is the InChIKey of (E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is RPIJGPCOGXNVRW-AJCRVFRXSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(6(9)10)2-7(3-8)4-11-7/h2,8H,3-4H2,1H3,(H,9,10)/b5-2+/t7-/m1/s1.
What are the key properties of (E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 158.15 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 139726140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).