1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one

C11H18O2 — CID 24749988

IUPAC1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one
SMILESC=CCCC(=O)CCC1OC1(C)C
InChIInChI=1S/C11H18O2/c1-4-5-6-9(12)7-8-10-11(2,3)13-10/h4,10H,1,5-8H2,2-3H3
InChIKeyINFFNAVXXLKRFF-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.48
Rot. Bonds6

About 1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one

1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one (PubChem CID 24749988) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one.

Molecular Properties

Compound Name1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one
PubChem CID24749988
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one
SMILESC=CCCC(=O)CCC1OC1(C)C
InChIInChI=1S/C11H18O2/c1-4-5-6-9(12)7-8-10-11(2,3)13-10/h4,10H,1,5-8H2,2-3H3
InChIKeyINFFNAVXXLKRFF-UHFFFAOYSA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.48
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 1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one?
The IUPAC name of 1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one (CID 24749988) is 1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one.
What is the SMILES notation for 1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one?
The canonical SMILES for 1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one is C=CCCC(=O)CCC1OC1(C)C.
What is the InChIKey of 1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one?
The InChIKey is INFFNAVXXLKRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-9(12)7-8-10-11(2,3)13-10/h4,10H,1,5-8H2,2-3H3.
What are the key properties of 1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one?
1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyloxiran-2-yl)hept-6-en-3-one is sourced from PubChem (CID 24749988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).