4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid

C14H20O7 — CID 141222845

IUPAC4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid
SMILESC=CC(=O)OCCC(C)(CCC(=O)O)C(=O)OCC1CO1
InChIInChI=1S/C14H20O7/c1-3-12(17)19-7-6-14(2,5-4-11(15)16)13(18)21-9-10-8-20-10/h3,10H,1,4-9H2,2H3,(H,15,16)
InChIKeyRMTVVZVCBQXSBR-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.92
Rot. Bonds10

About 4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid

4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid (PubChem CID 141222845) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid.

Molecular Properties

Compound Name4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid
PubChem CID141222845
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid
SMILESC=CC(=O)OCCC(C)(CCC(=O)O)C(=O)OCC1CO1
InChIInChI=1S/C14H20O7/c1-3-12(17)19-7-6-14(2,5-4-11(15)16)13(18)21-9-10-8-20-10/h3,10H,1,4-9H2,2H3,(H,15,16)
InChIKeyRMTVVZVCBQXSBR-UHFFFAOYSA-N
XLogP0.92
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(Z)-but-2-enedioic acid;oxiran-2-ylmethyl prop-2-enoate
CID 174820193
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
6-(oxiran-2-ylmethoxy)hexyl prop-2-enoate
CID 87786721
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
oxiran-2-ylmethoxycarbonyl prop-2-enoate
CID 174457272
tert-butyl prop-2-enoate;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174535709
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate
CID 158801899
[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propyl] prop-2-enoate
CID 139503569

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid?
The IUPAC name of 4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid (CID 141222845) is 4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid.
What is the SMILES notation for 4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid?
The canonical SMILES for 4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid is C=CC(=O)OCCC(C)(CCC(=O)O)C(=O)OCC1CO1.
What is the InChIKey of 4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid?
The InChIKey is RMTVVZVCBQXSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-3-12(17)19-7-6-14(2,5-4-11(15)16)13(18)21-9-10-8-20-10/h3,10H,1,4-9H2,2H3,(H,15,16).
What are the key properties of 4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid?
4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid has a molecular weight of 300.31 g/mol, XLogP of 0.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(oxiran-2-ylmethoxycarbonyl)-6-prop-2-enoyloxyhexanoic acid is sourced from PubChem (CID 141222845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).