(E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one

C18H30O2 — CID 139585068

IUPAC(E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one
SMILESCC(=O)CC/C=C(\C)CCC1OC1(C)CCC=C(C)C
InChIInChI=1S/C18H30O2/c1-14(2)8-7-13-18(5)17(20-18)12-11-15(3)9-6-10-16(4)19/h8-9,17H,6-7,10-13H2,1-5H3/b15-9+
InChIKeyMCQYQKOOVQBHSZ-OQLLNIDSSA-N
MW278.44 g/mol
LogP4.99
Rot. Bonds9

About (E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one

(E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one (PubChem CID 139585068) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one.

Molecular Properties

Compound Name(E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one
PubChem CID139585068
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one
SMILESCC(=O)CC/C=C(\C)CCC1OC1(C)CCC=C(C)C
InChIInChI=1S/C18H30O2/c1-14(2)8-7-13-18(5)17(20-18)12-11-15(3)9-6-10-16(4)19/h8-9,17H,6-7,10-13H2,1-5H3/b15-9+
InChIKeyMCQYQKOOVQBHSZ-OQLLNIDSSA-N
XLogP4.99
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one?
The IUPAC name of (E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one (CID 139585068) is (E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one.
What is the SMILES notation for (E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one?
The canonical SMILES for (E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one is CC(=O)CC/C=C(\C)CCC1OC1(C)CCC=C(C)C.
What is the InChIKey of (E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one?
The InChIKey is MCQYQKOOVQBHSZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H30O2/c1-14(2)8-7-13-18(5)17(20-18)12-11-15(3)9-6-10-16(4)19/h8-9,17H,6-7,10-13H2,1-5H3/b15-9+.
What are the key properties of (E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one?
(E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-8-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]oct-5-en-2-one is sourced from PubChem (CID 139585068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).