methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate

C15H24O4 — CID 134866778

IUPACmethyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate
SMILESCOC(=O)C(C/C=C(\C)CCC1OC1(C)C)C(C)=O
InChIInChI=1S/C15H24O4/c1-10(7-9-13-15(3,4)19-13)6-8-12(11(2)16)14(17)18-5/h6,12-13H,7-9H2,1-5H3/b10-6+
InChIKeyLLZVZHWVUBDXPT-UXBLZVDNSA-N
MW268.35 g/mol
LogP2.66
Rot. Bonds7

About methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate

methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate (PubChem CID 134866778) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate
PubChem CID134866778
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate
SMILESCOC(=O)C(C/C=C(\C)CCC1OC1(C)C)C(C)=O
InChIInChI=1S/C15H24O4/c1-10(7-9-13-15(3,4)19-13)6-8-12(11(2)16)14(17)18-5/h6,12-13H,7-9H2,1-5H3/b10-6+
InChIKeyLLZVZHWVUBDXPT-UXBLZVDNSA-N
XLogP2.66
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one
CID 11095895
Ethyl 2-acetyl-6-methyl-5-heptenoate
CID 12705511
3,7,11-Trimethyl-10,11-epoxydodec-6z-en-1-yl acetate
CID 129801498
methyl (6E,10E)-13-[(2R)-3,3-dimethyloxiran-2-yl]-4,7,11-trimethyl-3-oxotrideca-6,10-dienoate
CID 138969891
(Z)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one
CID 21510447
(6,10-Dimethyl-5-oxoundec-9-en-3-yl) acetate
CID 22559416
Ethyl 2,4,7-trimethyl-3-oxooct-6-enoate
CID 53694817
8-(3,3-Dimethyloxiran-2-yl)-6-methyloct-5-en-2-one
CID 53933093
Methyl 9-(3,3-dimethyloxiran-2-YL)-7-methyl-3-oxonon-6-enoate
CID 71444665
3,7-Dimethyloct-6-enyl 3-oxobutanoate
CID 85848879
Methyl 10-epoxy-2,2,7,11-tetramethyl-3-oxo-6-dodecenoate
CID 86734833
Ethyl 10-epoxy-7,11-dimethyl-3-oxo-6-dodecenoate
CID 86734834

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate?
The IUPAC name of methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate (CID 134866778) is methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate.
What is the SMILES notation for methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate?
The canonical SMILES for methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate is COC(=O)C(C/C=C(\C)CCC1OC1(C)C)C(C)=O.
What is the InChIKey of methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate?
The InChIKey is LLZVZHWVUBDXPT-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H24O4/c1-10(7-9-13-15(3,4)19-13)6-8-12(11(2)16)14(17)18-5/h6,12-13H,7-9H2,1-5H3/b10-6+.
What are the key properties of methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate?
methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate has a molecular weight of 268.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetyl-7-(3,3-dimethyloxiran-2-yl)-5-methylhept-4-enoate is sourced from PubChem (CID 134866778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).