3,8,8-trimethylnon-5-enal

C12H22O — CID 76623963

IUPAC3,8,8-trimethylnon-5-enal
SMILESCC(CC=O)CC=CCC(C)(C)C
InChIInChI=1S/C12H22O/c1-11(8-10-13)7-5-6-9-12(2,3)4/h5-6,10-11H,7-9H2,1-4H3
InChIKeyMTUFJJPOOCXGSD-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.59
Rot. Bonds5

About 3,8,8-trimethylnon-5-enal

3,8,8-trimethylnon-5-enal (PubChem CID 76623963) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3,8,8-trimethylnon-5-enal.

Molecular Properties

Compound Name3,8,8-trimethylnon-5-enal
PubChem CID76623963
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3,8,8-trimethylnon-5-enal
SMILESCC(CC=O)CC=CCC(C)(C)C
InChIInChI=1S/C12H22O/c1-11(8-10-13)7-5-6-9-12(2,3)4/h5-6,10-11H,7-9H2,1-4H3
InChIKeyMTUFJJPOOCXGSD-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.59
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'}

Analyze 3,8,8-trimethylnon-5-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3,8,10,10-tetramethylundec-5-ene
CID 155643591
(4Z,7Z)-2,2,10,10-tetramethylundeca-4,7-diene
CID 176844045
(Z)-6,8,8-trimethylnon-3-en-1-amine
CID 129145208
(E)-2,2,9-trimethyldec-4-ene
CID 176646418
2,2,6,8,8-pentamethylnon-3-ene
CID 140692127
3,7,11-trimethyldodecanal
CID 14420009
(3S)-3-methylhexanedial
CID 129384452
azane;3,3-dichloropropanal
CID 88605523
(3S)-4-(dimethylamino)-3-methylbutanal
CID 174590947
CID 173486869
CID 173486869
2,11-dimethyldodeca-4,8-diene-1,11-diamine
CID 54039959
(Z)-2-tert-butyl-4,5,10,10-tetramethylundec-7-enenitrile
CID 174115735

Frequently Asked Questions

What is the IUPAC name of 3,8,8-trimethylnon-5-enal?
The IUPAC name of 3,8,8-trimethylnon-5-enal (CID 76623963) is 3,8,8-trimethylnon-5-enal.
What is the SMILES notation for 3,8,8-trimethylnon-5-enal?
The canonical SMILES for 3,8,8-trimethylnon-5-enal is CC(CC=O)CC=CCC(C)(C)C.
What is the InChIKey of 3,8,8-trimethylnon-5-enal?
The InChIKey is MTUFJJPOOCXGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-11(8-10-13)7-5-6-9-12(2,3)4/h5-6,10-11H,7-9H2,1-4H3.
What are the key properties of 3,8,8-trimethylnon-5-enal?
3,8,8-trimethylnon-5-enal has a molecular weight of 182.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,8-trimethylnon-5-enal is sourced from PubChem (CID 76623963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).