4-hexoxy-2,4-dimethylpent-1-en-3-one

C13H24O2 — CID 167126175

IUPAC4-hexoxy-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCCCCC
InChIInChI=1S/C13H24O2/c1-6-7-8-9-10-15-13(4,5)12(14)11(2)3/h2,6-10H2,1,3-5H3
InChIKeyARDHFMRUEOOTQG-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.51
Rot. Bonds8

About 4-hexoxy-2,4-dimethylpent-1-en-3-one

4-hexoxy-2,4-dimethylpent-1-en-3-one (PubChem CID 167126175) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-hexoxy-2,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name4-hexoxy-2,4-dimethylpent-1-en-3-one
PubChem CID167126175
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-hexoxy-2,4-dimethylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCCCCC
InChIInChI=1S/C13H24O2/c1-6-7-8-9-10-15-13(4,5)12(14)11(2)3/h2,6-10H2,1,3-5H3
InChIKeyARDHFMRUEOOTQG-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Hexoxy-3-methylbut-3-en-2-one
CID 122677113
2-Methyl-4-(4-methyl-3-oxopent-4-en-2-yl)oxypent-1-en-3-one
CID 57020250
4-Methoxy-2,4-dimethylpent-1-en-3-one
CID 79196930
4-(3-Hydroxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
CID 87693665
4-(3-Methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
CID 87693671
3-Methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one
CID 88560420
4-Ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one
CID 88870341
2,4-Dimethyl-4-(4-methylpentan-2-yloxy)hex-1-en-3-one
CID 88910621
4-(3-Ethylpentoxy)-2,4-dimethylhex-1-en-3-one
CID 89035499
4-Ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one
CID 89071318
2,4-Dimethyl-4-(3-methylbutoxy)hex-1-en-3-one
CID 89076226
4-(3,3-Dimethylpentoxy)-2,4-dimethylpent-1-en-3-one
CID 89095485

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-2,4-dimethylpent-1-en-3-one?
The IUPAC name of 4-hexoxy-2,4-dimethylpent-1-en-3-one (CID 167126175) is 4-hexoxy-2,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 4-hexoxy-2,4-dimethylpent-1-en-3-one?
The canonical SMILES for 4-hexoxy-2,4-dimethylpent-1-en-3-one is C=C(C)C(=O)C(C)(C)OCCCCCC.
What is the InChIKey of 4-hexoxy-2,4-dimethylpent-1-en-3-one?
The InChIKey is ARDHFMRUEOOTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-7-8-9-10-15-13(4,5)12(14)11(2)3/h2,6-10H2,1,3-5H3.
What are the key properties of 4-hexoxy-2,4-dimethylpent-1-en-3-one?
4-hexoxy-2,4-dimethylpent-1-en-3-one has a molecular weight of 212.33 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-2,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 167126175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).