2,4-dimethylhept-6-enal

C9H16O — CID 14532516

IUPAC2,4-dimethylhept-6-enal
SMILESC=CCC(C)CC(C)C=O
InChIInChI=1S/C9H16O/c1-4-5-8(2)6-9(3)7-10/h4,7-9H,1,5-6H2,2-3H3
InChIKeyYJNFRFJGSBNUID-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.42
Rot. Bonds5

About 2,4-dimethylhept-6-enal

2,4-dimethylhept-6-enal (PubChem CID 14532516) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2,4-dimethylhept-6-enal.

Molecular Properties

Compound Name2,4-dimethylhept-6-enal
PubChem CID14532516
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2,4-dimethylhept-6-enal
SMILESC=CCC(C)CC(C)C=O
InChIInChI=1S/C9H16O/c1-4-5-8(2)6-9(3)7-10/h4,7-9H,1,5-6H2,2-3H3
InChIKeyYJNFRFJGSBNUID-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methylpent-4-enal;(2S)-2-methylpent-4-enal
CID 159356826
(2R,4S)-2,4,6-trimethylheptanal
CID 170849644
methanol;(2S)-2-methylpent-4-en-1-ol
CID 143099829
(2R,4R,6R,8R)-2,4,6,8-tetramethylundecanal
CID 10900342
(2R)-2-propan-2-ylpent-4-enal
CID 44521428
(4S)-5-iodo-4-methylpent-1-ene
CID 101059144
2,4,5-trimethylhexanal
CID 21437617
12-hydroxy-14-methylheptadec-16-enal
CID 88754247
4,6,10-trimethyldodec-1-ene
CID 123808397
2,5-dimethylhept-6-enal
CID 88788284
sodium;hydride;4-methylhex-1-ene
CID 173048656
4,6-dimethyldodec-1-ene
CID 170848376

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylhept-6-enal?
The IUPAC name of 2,4-dimethylhept-6-enal (CID 14532516) is 2,4-dimethylhept-6-enal.
What is the SMILES notation for 2,4-dimethylhept-6-enal?
The canonical SMILES for 2,4-dimethylhept-6-enal is C=CCC(C)CC(C)C=O.
What is the InChIKey of 2,4-dimethylhept-6-enal?
The InChIKey is YJNFRFJGSBNUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-5-8(2)6-9(3)7-10/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of 2,4-dimethylhept-6-enal?
2,4-dimethylhept-6-enal has a molecular weight of 140.23 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylhept-6-enal is sourced from PubChem (CID 14532516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).