2,5,5-trimethylnona-1,8-diene

C12H22 — CID 59085403

IUPAC2,5,5-trimethylnona-1,8-diene
SMILESC=CCCC(C)(C)CCC(=C)C
InChIInChI=1S/C12H22/c1-6-7-9-12(4,5)10-8-11(2)3/h6H,1-2,7-10H2,3-5H3
InChIKeyQMFJRESYQXYJNV-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.34
Rot. Bonds6

About 2,5,5-trimethylnona-1,8-diene

2,5,5-trimethylnona-1,8-diene (PubChem CID 59085403) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 2,5,5-trimethylnona-1,8-diene.

Molecular Properties

Compound Name2,5,5-trimethylnona-1,8-diene
PubChem CID59085403
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name2,5,5-trimethylnona-1,8-diene
SMILESC=CCCC(C)(C)CCC(=C)C
InChIInChI=1S/C12H22/c1-6-7-9-12(4,5)10-8-11(2)3/h6H,1-2,7-10H2,3-5H3
InChIKeyQMFJRESYQXYJNV-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,5,5-trimethylnona-1,8-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

ethane;2-methylhexa-1,5-diene;molecular hydrogen
CID 144513072
2-methyldeca-1,5,9-triene
CID 163214311
3,5,5-trimethylnon-8-en-1-ol
CID 123762841
2,5-dimethylhex-5-en-2-amine
CID 130178475
3,3,5,5-tetramethylnona-1,8-diene
CID 91102311
3,3-dimethyl-N-propan-2-ylhept-6-en-1-amine
CID 81022245
2,4,4-trimethylhepta-1,6-diene
CID 15205594
2-methyl-4-methylideneocta-1,7-diene
CID 140752999
2,3,3-trimethylocta-1,7-dien-4-one
CID 138560094
(5E)-2,6,7,7-tetramethylocta-1,5-diene
CID 144537468
2-hydroxy-2-methylhex-5-enenitrile
CID 22561336
2,2-dimethylhept-6-en-1-ol
CID 12063159

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethylnona-1,8-diene?
The IUPAC name of 2,5,5-trimethylnona-1,8-diene (CID 59085403) is 2,5,5-trimethylnona-1,8-diene.
What is the SMILES notation for 2,5,5-trimethylnona-1,8-diene?
The canonical SMILES for 2,5,5-trimethylnona-1,8-diene is C=CCCC(C)(C)CCC(=C)C.
What is the InChIKey of 2,5,5-trimethylnona-1,8-diene?
The InChIKey is QMFJRESYQXYJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-6-7-9-12(4,5)10-8-11(2)3/h6H,1-2,7-10H2,3-5H3.
What are the key properties of 2,5,5-trimethylnona-1,8-diene?
2,5,5-trimethylnona-1,8-diene has a molecular weight of 166.31 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylnona-1,8-diene is sourced from PubChem (CID 59085403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).