4-methoxy-5,5-dimethylhex-1-en-3-one

C9H16O2 — CID 116709713

IUPAC4-methoxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)C(OC)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6-7(10)8(11-5)9(2,3)4/h6,8H,1H2,2-5H3
InChIKeyNLSVLJUXBTYZSB-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.80
Rot. Bonds3

About 4-methoxy-5,5-dimethylhex-1-en-3-one

4-methoxy-5,5-dimethylhex-1-en-3-one (PubChem CID 116709713) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-methoxy-5,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name4-methoxy-5,5-dimethylhex-1-en-3-one
PubChem CID116709713
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-methoxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)C(OC)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6-7(10)8(11-5)9(2,3)4/h6,8H,1H2,2-5H3
InChIKeyNLSVLJUXBTYZSB-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one
CID 10632427
(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one
CID 10725449
4-(2,2-Dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one
CID 18706094
4-(4-Ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one
CID 118070192
4-(4,4-Dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one
CID 123450249
2-Tert-butylfuran-3-one
CID 144798087
4-[3-Methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hex-1-en-3-one
CID 155455610
4-Hydroxy-5,5-dimethylhex-1-en-3-one
CID 13100171
1-(2-Methylhex-5-en-3-yloxy)but-3-en-2-one
CID 101200734
4-Methoxy-5-methylhex-1-en-3-one
CID 116708524
4-Ethoxy-5-methylhex-1-en-3-one
CID 116708816
5-Methoxy-6,6-dimethylhept-1-en-4-one
CID 116709495

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5,5-dimethylhex-1-en-3-one?
The IUPAC name of 4-methoxy-5,5-dimethylhex-1-en-3-one (CID 116709713) is 4-methoxy-5,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 4-methoxy-5,5-dimethylhex-1-en-3-one?
The canonical SMILES for 4-methoxy-5,5-dimethylhex-1-en-3-one is C=CC(=O)C(OC)C(C)(C)C.
What is the InChIKey of 4-methoxy-5,5-dimethylhex-1-en-3-one?
The InChIKey is NLSVLJUXBTYZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-7(10)8(11-5)9(2,3)4/h6,8H,1H2,2-5H3.
What are the key properties of 4-methoxy-5,5-dimethylhex-1-en-3-one?
4-methoxy-5,5-dimethylhex-1-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 116709713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).