6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one

C11H18O2 — CID 22267015

IUPAC6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one
SMILESC=C(C)C1CC(=O)OCC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-8(2)9-5-10(12)13-7-11(3,4)6-9/h9H,1,5-7H2,2-4H3
InChIKeyLAXXQJAHJPORDA-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds1

About 6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one

6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one (PubChem CID 22267015) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one.

Molecular Properties

Compound Name6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one
PubChem CID22267015
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one
SMILESC=C(C)C1CC(=O)OCC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-8(2)9-5-10(12)13-7-11(3,4)6-9/h9H,1,5-7H2,2-4H3
InChIKeyLAXXQJAHJPORDA-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one?
The IUPAC name of 6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one (CID 22267015) is 6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one.
What is the SMILES notation for 6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one?
The canonical SMILES for 6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one is C=C(C)C1CC(=O)OCC(C)(C)C1.
What is the InChIKey of 6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one?
The InChIKey is LAXXQJAHJPORDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)9-5-10(12)13-7-11(3,4)6-9/h9H,1,5-7H2,2-4H3.
What are the key properties of 6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one?
6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-prop-1-en-2-yloxepan-2-one is sourced from PubChem (CID 22267015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).