4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one

C13H22O2 — CID 102321651

IUPAC4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one
SMILESCC(=O)CCC1OC1(C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-10(2)6-5-9-13(4)12(15-13)8-7-11(3)14/h6,12H,5,7-9H2,1-4H3
InChIKeyYOJSRGRTQKBTNU-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.26
Rot. Bonds6

About 4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one

4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one (PubChem CID 102321651) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one
PubChem CID102321651
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one
SMILESCC(=O)CCC1OC1(C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-10(2)6-5-9-13(4)12(15-13)8-7-11(3)14/h6,12H,5,7-9H2,1-4H3
InChIKeyYOJSRGRTQKBTNU-UHFFFAOYSA-N
XLogP3.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.26
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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Related Compounds

CID 13922652
CID 13922652
CID 44480982
CID 44480982
CID 11637239
CID 11637239
CID 25110933
CID 25110933
CID 122471062
CID 122471062
CID 163003032
CID 163003032
CID 25110932
CID 25110932
CID 10013814
CID 10013814
CID 13922654
CID 13922654
CID 23247442
CID 23247442
CID 10638117
CID 10638117
CID 13922653
CID 13922653

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one?
The IUPAC name of 4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one (CID 102321651) is 4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one.
What is the SMILES notation for 4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one?
The canonical SMILES for 4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one is CC(=O)CCC1OC1(C)CCC=C(C)C.
What is the InChIKey of 4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one?
The InChIKey is YOJSRGRTQKBTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)6-5-9-13(4)12(15-13)8-7-11(3)14/h6,12H,5,7-9H2,1-4H3.
What are the key properties of 4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one?
4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]butan-2-one is sourced from PubChem (CID 102321651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).