6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one

C17H26O3 — CID 155522167

IUPAC6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
SMILESC=C(C)C(CCC(C)=O)C[C@@H]1O[C@@]1(C)C/C=C/C(C)=O
InChIInChI=1S/C17H26O3/c1-12(2)15(9-8-14(4)19)11-16-17(5,20-16)10-6-7-13(3)18/h6-7,15-16H,1,8-11H2,2-5H3/b7-6+/t15?,16-,17-/m0/s1
InChIKeyMLJVGWGTAHISFU-PEFACAGHSA-N
MW278.39 g/mol
LogP3.63
Rot. Bonds9

About 6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one

6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one (PubChem CID 155522167) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one.

Molecular Properties

Compound Name6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
PubChem CID155522167
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
SMILESC=C(C)C(CCC(C)=O)C[C@@H]1O[C@@]1(C)C/C=C/C(C)=O
InChIInChI=1S/C17H26O3/c1-12(2)15(9-8-14(4)19)11-16-17(5,20-16)10-6-7-13(3)18/h6-7,15-16H,1,8-11H2,2-5H3/b7-6+/t15?,16-,17-/m0/s1
InChIKeyMLJVGWGTAHISFU-PEFACAGHSA-N
XLogP3.63
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one?
The IUPAC name of 6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one (CID 155522167) is 6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one.
What is the SMILES notation for 6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one?
The canonical SMILES for 6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one is C=C(C)C(CCC(C)=O)C[C@@H]1O[C@@]1(C)C/C=C/C(C)=O.
What is the InChIKey of 6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one?
The InChIKey is MLJVGWGTAHISFU-PEFACAGHSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(2)15(9-8-14(4)19)11-16-17(5,20-16)10-6-7-13(3)18/h6-7,15-16H,1,8-11H2,2-5H3/b7-6+/t15?,16-,17-/m0/s1.
What are the key properties of 6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one?
6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one is sourced from PubChem (CID 155522167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).