4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one

C11H20O2 — CID 105113242

IUPAC4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one
SMILESC=C(CC)CC(=O)COC(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-9(2)7-10(12)8-13-11(3,4)5/h2,6-8H2,1,3-5H3
InChIKeyWYNOVUXUDALGEJ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.73
Rot. Bonds5

About 4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one

4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one (PubChem CID 105113242) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one.

Molecular Properties

Compound Name4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one
PubChem CID105113242
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one
SMILESC=C(CC)CC(=O)COC(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-9(2)7-10(12)8-13-11(3,4)5/h2,6-8H2,1,3-5H3
InChIKeyWYNOVUXUDALGEJ-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Hexoxy-3-methylbut-3-en-2-one
CID 122677113
4-Methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-one
CID 103214228
5-Methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-2-one
CID 103214382
4-Methylidene-1-(2,2,3,3-tetrafluoropropoxy)hexan-2-one
CID 103473680
5-Methyl-1-(2,2,3,3-tetrafluoropropoxy)hex-5-en-2-one
CID 103473788
Ethyl 4-methyl-2-oxopent-4-enoate
CID 18370466
1-[(2-Methylpropan-2-yl)oxy]hex-5-en-2-one
CID 58375741
1-(4-Methylidenecyclohexyl)oxypropan-2-one
CID 123644385
2-(2,2-Dimethylpropoxy)-2,6-dimethylhept-6-en-3-one
CID 146520460
2-Ethoxyhept-1-en-3-one
CID 160356950
4-Hexoxy-2,4-dimethylpent-1-en-3-one
CID 167126175
1-Methoxy-5,6-dimethyl-5-hepten-2-one
CID 4109212

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The IUPAC name of 4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one (CID 105113242) is 4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one.
What is the SMILES notation for 4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The canonical SMILES for 4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one is C=C(CC)CC(=O)COC(C)(C)C.
What is the InChIKey of 4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The InChIKey is WYNOVUXUDALGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-9(2)7-10(12)8-13-11(3,4)5/h2,6-8H2,1,3-5H3.
What are the key properties of 4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-[(2-methylpropan-2-yl)oxy]hexan-2-one is sourced from PubChem (CID 105113242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).