6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid

C12H16O5 — CID 87060204

IUPAC6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid
SMILESC=C(C)C(=O)OC(CCC=CC(=O)O)C1CO1
InChIInChI=1S/C12H16O5/c1-8(2)12(15)17-9(10-7-16-10)5-3-4-6-11(13)14/h4,6,9-10H,1,3,5,7H2,2H3,(H,13,14)
InChIKeyYVIBSKSDTGKLIE-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.29
Rot. Bonds7

About 6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid

6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid (PubChem CID 87060204) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid.

Molecular Properties

Compound Name6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid
PubChem CID87060204
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid
SMILESC=C(C)C(=O)OC(CCC=CC(=O)O)C1CO1
InChIInChI=1S/C12H16O5/c1-8(2)12(15)17-9(10-7-16-10)5-3-4-6-11(13)14/h4,6,9-10H,1,3,5,7H2,2H3,(H,13,14)
InChIKeyYVIBSKSDTGKLIE-UHFFFAOYSA-N
XLogP1.29
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.29
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

[3-(dimethylamino)-1-(oxiran-2-yl)propyl] 2-methylprop-2-enoate
CID 151009011
[1-(oxiran-2-yl)-2-phenylethyl] 2-methylprop-2-enoate
CID 169086617
3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid
CID 139622962
dimethyl-[2-methylprop-2-enoyloxy(oxiran-2-yl)methyl]-prop-2-enoylazanium
CID 87997397
hept-2-enoic acid;methyl 2-methylprop-2-enoate
CID 87141378
2-methyl-3-(oxiran-2-ylmethyl)penta-2,4-dienoic acid;1-(oxiran-2-yl)prop-2-enyl 2-methylprop-2-enoate
CID 175572445
(Z)-but-2-enedioic acid;(2-methyl-1-propan-2-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 88609019
7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate
CID 175959895
2-methylprop-2-enoic acid;1-(oxiran-2-yl)ethyl prop-2-enoate
CID 174631406
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
6-(oxiran-2-yl)hex-2-enoic acid
CID 173009974
(Z)-4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]-4-oxobut-2-enoic acid
CID 87307378

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid?
The IUPAC name of 6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid (CID 87060204) is 6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid.
What is the SMILES notation for 6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid?
The canonical SMILES for 6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid is C=C(C)C(=O)OC(CCC=CC(=O)O)C1CO1.
What is the InChIKey of 6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid?
The InChIKey is YVIBSKSDTGKLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8(2)12(15)17-9(10-7-16-10)5-3-4-6-11(13)14/h4,6,9-10H,1,3,5,7H2,2H3,(H,13,14).
What are the key properties of 6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid?
6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylprop-2-enoyloxy)-6-(oxiran-2-yl)hex-2-enoic acid is sourced from PubChem (CID 87060204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).