4-methylhept-6-ynal

C8H12O — CID 130035295

IUPAC4-methylhept-6-ynal
SMILESC#CCC(C)CCC=O
InChIInChI=1S/C8H12O/c1-3-5-8(2)6-4-7-9/h1,7-8H,4-6H2,2H3
InChIKeyGKHJXRLAQZIQMC-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.62
Rot. Bonds4

About 4-methylhept-6-ynal

4-methylhept-6-ynal (PubChem CID 130035295) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 4-methylhept-6-ynal.

Molecular Properties

Compound Name4-methylhept-6-ynal
PubChem CID130035295
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name4-methylhept-6-ynal
SMILESC#CCC(C)CCC=O
InChIInChI=1S/C8H12O/c1-3-5-8(2)6-4-7-9/h1,7-8H,4-6H2,2H3
InChIKeyGKHJXRLAQZIQMC-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methylhexanedial
CID 129384452
4,6-dimethylheptanal
CID 57105228
4-methylnon-1-yne
CID 20743131
(4S)-5-hydroxy-4-methylpentanal
CID 172722618
(4R)-5-hydroxy-4-methylpentanal
CID 130949697
(4R)-4,5-dimethylhexanal
CID 54430420
ethyl (E,6R)-6-methylnon-2-en-8-ynoate
CID 71475126
4,7-dimethylnonanal
CID 87290996
2-methylpent-4-ynal
CID 22901278
N,6-dimethylnon-8-yn-2-amine
CID 91517434
methane;4-methylpentanal
CID 87157049
3-methyl-6-oxohexanoic acid
CID 73196600

Frequently Asked Questions

What is the IUPAC name of 4-methylhept-6-ynal?
The IUPAC name of 4-methylhept-6-ynal (CID 130035295) is 4-methylhept-6-ynal.
What is the SMILES notation for 4-methylhept-6-ynal?
The canonical SMILES for 4-methylhept-6-ynal is C#CCC(C)CCC=O.
What is the InChIKey of 4-methylhept-6-ynal?
The InChIKey is GKHJXRLAQZIQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-5-8(2)6-4-7-9/h1,7-8H,4-6H2,2H3.
What are the key properties of 4-methylhept-6-ynal?
4-methylhept-6-ynal has a molecular weight of 124.18 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhept-6-ynal is sourced from PubChem (CID 130035295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).