1-hexoxy-3-methylbut-3-en-2-one

C11H20O2 — CID 122677113

IUPAC1-hexoxy-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COCCCCCC
InChIInChI=1S/C11H20O2/c1-4-5-6-7-8-13-9-11(12)10(2)3/h2,4-9H2,1,3H3
InChIKeyAHIRZUJFHNLFCF-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.73
Rot. Bonds8

About 1-hexoxy-3-methylbut-3-en-2-one

1-hexoxy-3-methylbut-3-en-2-one (PubChem CID 122677113) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-hexoxy-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-hexoxy-3-methylbut-3-en-2-one
PubChem CID122677113
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name1-hexoxy-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)COCCCCCC
InChIInChI=1S/C11H20O2/c1-4-5-6-7-8-13-9-11(12)10(2)3/h2,4-9H2,1,3H3
InChIKeyAHIRZUJFHNLFCF-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Methoxy-3-methylene-2-pentanone
CID 13932051
CID 59592159
CID 59592159
1-Butan-2-yloxy-3-methylbut-3-en-2-one
CID 21020569
4-Ethoxy-2-methylpent-1-en-3-one
CID 22267002
1-Ethoxy-3-methylbut-3-en-2-one
CID 22267040
2-Methyl-4-(4-methyl-3-oxopent-4-en-2-yl)oxypent-1-en-3-one
CID 57020250
3-Methyl-1-(2,2,5,5-tetramethylhexan-3-yloxy)but-3-en-2-one
CID 88560420
4-Ethyl-2-methyl-4-pentoxyhex-1-en-3-one
CID 89188364
1-Butan-2-yloxy-3-methylbut-3-en-2-one;2-methoxybutane
CID 90721172
4-Methylidene-6-propoxyhexan-3-one
CID 90818804
3-Methyl-1-propan-2-yloxybut-3-en-2-one
CID 105113077
4-Ethoxy-2,4-dimethylpent-1-en-3-one
CID 116710261

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-3-methylbut-3-en-2-one?
The IUPAC name of 1-hexoxy-3-methylbut-3-en-2-one (CID 122677113) is 1-hexoxy-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-hexoxy-3-methylbut-3-en-2-one?
The canonical SMILES for 1-hexoxy-3-methylbut-3-en-2-one is C=C(C)C(=O)COCCCCCC.
What is the InChIKey of 1-hexoxy-3-methylbut-3-en-2-one?
The InChIKey is AHIRZUJFHNLFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-5-6-7-8-13-9-11(12)10(2)3/h2,4-9H2,1,3H3.
What are the key properties of 1-hexoxy-3-methylbut-3-en-2-one?
1-hexoxy-3-methylbut-3-en-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-3-methylbut-3-en-2-one is sourced from PubChem (CID 122677113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).