6-methoxyhex-2-ynal

C7H10O2 — CID 117265441

IUPAC6-methoxyhex-2-ynal
SMILESCOCCCC#CC=O
InChIInChI=1S/C7H10O2/c1-9-7-5-3-2-4-6-8/h6H,3,5,7H2,1H3
InChIKeyYQKBHFSZKQIYJF-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.62
Rot. Bonds3

About 6-methoxyhex-2-ynal

6-methoxyhex-2-ynal (PubChem CID 117265441) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 6-methoxyhex-2-ynal.

Molecular Properties

Compound Name6-methoxyhex-2-ynal
PubChem CID117265441
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name6-methoxyhex-2-ynal
SMILESCOCCCC#CC=O
InChIInChI=1S/C7H10O2/c1-9-7-5-3-2-4-6-8/h6H,3,5,7H2,1H3
InChIKeyYQKBHFSZKQIYJF-UHFFFAOYSA-N
XLogP0.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-hydroxydeca-2,7-diynal
CID 10975820
11-hydroxyundeca-2,9-diynal
CID 11789780
5-hydroxypent-2-ynal
CID 117265442
10-methoxydec-2-ynoic acid
CID 134919071
1,1,1-trifluoro-7-methoxyhept-2-yne
CID 91415513
dimethyl 5,6-bis(5-methoxypent-1-ynyl)pyrazine-2,3-dicarboxylate
CID 54476719
2-[2-(3-methoxypropoxy)ethoxy]acetaldehyde
CID 103178884
4-methoxy-N-pent-3-ynylbutanamide
CID 115977312
4-[(3-methoxypropylamino)methoxy]butanal
CID 88897829
3-methoxypropane-1-sulfonyl fluoride
CID 46899852
7-(furan-2-yl)hept-2-ynal
CID 102105207
3-methoxypropanal;titanium
CID 87154259

Frequently Asked Questions

What is the IUPAC name of 6-methoxyhex-2-ynal?
The IUPAC name of 6-methoxyhex-2-ynal (CID 117265441) is 6-methoxyhex-2-ynal.
What is the SMILES notation for 6-methoxyhex-2-ynal?
The canonical SMILES for 6-methoxyhex-2-ynal is COCCCC#CC=O.
What is the InChIKey of 6-methoxyhex-2-ynal?
The InChIKey is YQKBHFSZKQIYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-9-7-5-3-2-4-6-8/h6H,3,5,7H2,1H3.
What are the key properties of 6-methoxyhex-2-ynal?
6-methoxyhex-2-ynal has a molecular weight of 126.15 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyhex-2-ynal is sourced from PubChem (CID 117265441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).