(E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid

C11H16O4 — CID 21217150

IUPAC(E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
SMILESC/C(=C\C(CC1CO1)CC1CO1)C(=O)O
InChIInChI=1S/C11H16O4/c1-7(11(12)13)2-8(3-9-5-14-9)4-10-6-15-10/h2,8-10H,3-6H2,1H3,(H,12,13)/b7-2+
InChIKeyZRUOZFNPKXMVBB-FARCUNLSSA-N
MW212.24 g/mol
LogP1.21
Rot. Bonds6

About (E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid

(E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid (PubChem CID 21217150) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
PubChem CID21217150
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
SMILESC/C(=C\C(CC1CO1)CC1CO1)C(=O)O
InChIInChI=1S/C11H16O4/c1-7(11(12)13)2-8(3-9-5-14-9)4-10-6-15-10/h2,8-10H,3-6H2,1H3,(H,12,13)/b7-2+
InChIKeyZRUOZFNPKXMVBB-FARCUNLSSA-N
XLogP1.21
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
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-7-(oxiran-2-yl)hept-2-enoic acid
CID 154956745
2-Methyl-4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-enoic acid
CID 23450891
5,5-Bis(oxiran-2-ylmethyl)cyclohexene-1-carboxylic acid
CID 54055085
2-Methyl-6-(oxiran-2-yl)-5-(oxiran-2-ylmethyl)hex-2-enoic acid
CID 57129284
Methyl 4,8-dihydroxy-2,6-dimethyloct-2-enoate
CID 57229891
2-Methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
CID 57302217
4-Ethyl-2-methyl-8-(oxiran-2-yl)oct-2-enoic acid
CID 87168948
2-Methylidenehex-5-enoic acid;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid
CID 87402079
2-Methyl-7-methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid
CID 87785055
Ethenyl acetate;5-(oxiran-2-ylmethyl)cyclopentene-1-carboxylic acid
CID 87794544
7-Methylidene-6-(oxiran-2-ylmethyl)oct-2-enedioic acid
CID 87992310
(E)-2,4-dimethyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid
CID 88001865

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid?
The IUPAC name of (E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid (CID 21217150) is (E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid?
The canonical SMILES for (E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid is C/C(=C\C(CC1CO1)CC1CO1)C(=O)O.
What is the InChIKey of (E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid?
The InChIKey is ZRUOZFNPKXMVBB-FARCUNLSSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(11(12)13)2-8(3-9-5-14-9)4-10-6-15-10/h2,8-10H,3-6H2,1H3,(H,12,13)/b7-2+.
What are the key properties of (E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid?
(E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-5-(oxiran-2-yl)-4-(oxiran-2-ylmethyl)pent-2-enoic acid is sourced from PubChem (CID 21217150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).