4,4,5-trimethylnona-2,6-diene

C12H22 — CID 173213239

IUPAC4,4,5-trimethylnona-2,6-diene
SMILESCC=CC(C)(C)C(C)C=CCC
InChIInChI=1S/C12H22/c1-6-8-9-11(3)12(4,5)10-7-2/h7-11H,6H2,1-5H3
InChIKeyLHEGHQGGMFUTFW-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.19
Rot. Bonds4

About 4,4,5-trimethylnona-2,6-diene

4,4,5-trimethylnona-2,6-diene (PubChem CID 173213239) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 4,4,5-trimethylnona-2,6-diene.

Molecular Properties

Compound Name4,4,5-trimethylnona-2,6-diene
PubChem CID173213239
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name4,4,5-trimethylnona-2,6-diene
SMILESCC=CC(C)(C)C(C)C=CCC
InChIInChI=1S/C12H22/c1-6-8-9-11(3)12(4,5)10-7-2/h7-11H,6H2,1-5H3
InChIKeyLHEGHQGGMFUTFW-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,4,5-trimethylnona-2,6-diene 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

Humulene
CID 5281520
4-Tert-butylcyclohex-1-ene
CID 16688
2-Methyl-3-heptene, (3E)-
CID 5357255
2,6,6,9-Tetramethyl-cycloundeca-1,4,8-triene
CID 6508206
(E)-2,2-Dimethylhept-3-ene
CID 5352650
5-Methyl-3-heptene (cis-and trans-mixture)
CID 5462826
(1E,4E,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 6187145
Santolina triene
CID 519872
Npc178565
CID 572119
2,6-Dimethyl-3-heptene
CID 102326
3-Heptene, 3,5,5-trimethyl-
CID 74910
(Z)-4,5-Dimethylhex-2-ene
CID 6430915

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethylnona-2,6-diene?
The IUPAC name of 4,4,5-trimethylnona-2,6-diene (CID 173213239) is 4,4,5-trimethylnona-2,6-diene.
What is the SMILES notation for 4,4,5-trimethylnona-2,6-diene?
The canonical SMILES for 4,4,5-trimethylnona-2,6-diene is CC=CC(C)(C)C(C)C=CCC.
What is the InChIKey of 4,4,5-trimethylnona-2,6-diene?
The InChIKey is LHEGHQGGMFUTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-6-8-9-11(3)12(4,5)10-7-2/h7-11H,6H2,1-5H3.
What are the key properties of 4,4,5-trimethylnona-2,6-diene?
4,4,5-trimethylnona-2,6-diene has a molecular weight of 166.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylnona-2,6-diene is sourced from PubChem (CID 173213239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).