2,3,8-trimethylnona-1,8-diene

C12H22 — CID 155711646

IUPAC2,3,8-trimethylnona-1,8-diene
SMILESC=C(C)CCCCC(C)C(=C)C
InChIInChI=1S/C12H22/c1-10(2)8-6-7-9-12(5)11(3)4/h12H,1,3,6-9H2,2,4-5H3
InChIKeyIKXWRPFZSUAOKJ-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.34
Rot. Bonds6

About 2,3,8-trimethylnona-1,8-diene

2,3,8-trimethylnona-1,8-diene (PubChem CID 155711646) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 2,3,8-trimethylnona-1,8-diene.

Molecular Properties

Compound Name2,3,8-trimethylnona-1,8-diene
PubChem CID155711646
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name2,3,8-trimethylnona-1,8-diene
SMILESC=C(C)CCCCC(C)C(=C)C
InChIInChI=1S/C12H22/c1-10(2)8-6-7-9-12(5)11(3)4/h12H,1,3,6-9H2,2,4-5H3
InChIKeyIKXWRPFZSUAOKJ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,8-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

2,7-dimethylnon-1-ene
CID 123682074
2,3,7-trimethyloct-1-ene
CID 123245102
(2S)-2,6-dimethylhept-6-enoic acid
CID 57381237
2,3-dimethyldodec-1-ene;ethane;ethene
CID 144958915
2,14-dimethylpentadeca-1,14-diene
CID 123962057
2,7-dimethylocta-1,7-diene;hydron
CID 174323451
3,7-dimethyl-2-methylideneoct-7-enal
CID 138692608
2,10,11-trimethylicos-1-ene
CID 123857380
2,11-dimethylnonadec-1-ene
CID 123484198
3,4-dimethylpent-4-en-1-ol
CID 14417455
(3R)-2,7-dimethyloct-7-en-3-ol
CID 124511716
2,7-dimethyloct-7-en-3-ol
CID 79185633

Frequently Asked Questions

What is the IUPAC name of 2,3,8-trimethylnona-1,8-diene?
The IUPAC name of 2,3,8-trimethylnona-1,8-diene (CID 155711646) is 2,3,8-trimethylnona-1,8-diene.
What is the SMILES notation for 2,3,8-trimethylnona-1,8-diene?
The canonical SMILES for 2,3,8-trimethylnona-1,8-diene is C=C(C)CCCCC(C)C(=C)C.
What is the InChIKey of 2,3,8-trimethylnona-1,8-diene?
The InChIKey is IKXWRPFZSUAOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-10(2)8-6-7-9-12(5)11(3)4/h12H,1,3,6-9H2,2,4-5H3.
What are the key properties of 2,3,8-trimethylnona-1,8-diene?
2,3,8-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 2,3,8-trimethylnona-1,8-diene is sourced from PubChem (CID 155711646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).