4,4,8-trimethylnon-7-enal

C12H22O — CID 121006941

IUPAC4,4,8-trimethylnon-7-enal
SMILESCC(C)=CCCC(C)(C)CCC=O
InChIInChI=1S/C12H22O/c1-11(2)7-5-8-12(3,4)9-6-10-13/h7,10H,5-6,8-9H2,1-4H3
InChIKeyRRHYNEHPHWFBJG-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.74
Rot. Bonds6

About 4,4,8-trimethylnon-7-enal

4,4,8-trimethylnon-7-enal (PubChem CID 121006941) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4,4,8-trimethylnon-7-enal.

Molecular Properties

Compound Name4,4,8-trimethylnon-7-enal
PubChem CID121006941
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4,4,8-trimethylnon-7-enal
SMILESCC(C)=CCCC(C)(C)CCC=O
InChIInChI=1S/C12H22O/c1-11(2)7-5-8-12(3,4)9-6-10-13/h7,10H,5-6,8-9H2,1-4H3
InChIKeyRRHYNEHPHWFBJG-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.74
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

(3S)-3-amino-3,7-dimethyloct-6-enal
CID 147415648
4,4-diethyl-7-methyloct-6-enal
CID 156744468
(2R)-3,3,7-trimethyloct-6-en-2-ol
CID 89306625
(4R)-4,8-dimethylnon-7-en-4-ol
CID 90181485
(3R)-3,7-dimethyl-3-(2-methylpropyl)oct-6-enal
CID 153352209
6,6,10-trimethyl-2-methylideneundec-9-en-1-ol
CID 167270466
(3R)-3-butyl-3,7-dimethyloct-6-enal
CID 132528865
17,17-dihydroxy-4,4,14,14-tetramethylheptadecanal
CID 87881024
5,9-dimethyldeca-2,8-dien-5-ol
CID 141182025
3-ethenyl-3,7-dimethylocta-1,6-diene
CID 13122887
6-methoxy-2,6-dimethylhept-2-ene
CID 14793993
2,6,9,13-tetramethyltetradeca-2,12-dien-7-yne-6,9-diol
CID 12009845

Frequently Asked Questions

What is the IUPAC name of 4,4,8-trimethylnon-7-enal?
The IUPAC name of 4,4,8-trimethylnon-7-enal (CID 121006941) is 4,4,8-trimethylnon-7-enal.
What is the SMILES notation for 4,4,8-trimethylnon-7-enal?
The canonical SMILES for 4,4,8-trimethylnon-7-enal is CC(C)=CCCC(C)(C)CCC=O.
What is the InChIKey of 4,4,8-trimethylnon-7-enal?
The InChIKey is RRHYNEHPHWFBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-11(2)7-5-8-12(3,4)9-6-10-13/h7,10H,5-6,8-9H2,1-4H3.
What are the key properties of 4,4,8-trimethylnon-7-enal?
4,4,8-trimethylnon-7-enal has a molecular weight of 182.31 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8-trimethylnon-7-enal is sourced from PubChem (CID 121006941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).