2-methyldodeca-3,6,9-triene

C13H22 — CID 141042273

IUPAC2-methyldodeca-3,6,9-triene
SMILESCCC=CCC=CCC=CC(C)C
InChIInChI=1S/C13H22/c1-4-5-6-7-8-9-10-11-12-13(2)3/h5-6,8-9,11-13H,4,7,10H2,1-3H3
InChIKeyMMHANGYNBQVLLR-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.50
Rot. Bonds6

About 2-methyldodeca-3,6,9-triene

2-methyldodeca-3,6,9-triene (PubChem CID 141042273) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-methyldodeca-3,6,9-triene.

Molecular Properties

Compound Name2-methyldodeca-3,6,9-triene
PubChem CID141042273
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2-methyldodeca-3,6,9-triene
SMILESCCC=CCC=CCC=CC(C)C
InChIInChI=1S/C13H22/c1-4-5-6-7-8-9-10-11-12-13(2)3/h5-6,8-9,11-13H,4,7,10H2,1-3H3
InChIKeyMMHANGYNBQVLLR-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

pentadeca-3,6,9,12-tetraene
CID 123748490
(3Z,6Z)-N-methylnona-3,6-dien-2-amine
CID 139549250
(7E,10E)-2,4,5,12-tetramethyltrideca-7,10-dien-3-amine
CID 155264326
henicosa-3,6,9,12,15,18-hexaenal
CID 123986237
(3Z,6Z)-nona-3,6-dienal
CID 5352808
(3Z,6Z,9Z)-1,1-di(propan-2-yloxy)dodeca-3,6,9-triene
CID 10564737
(3Z,6Z,9Z,12Z,15Z)-21-methyldocosa-3,6,9,12,15-pentaene
CID 173133172
(2Z,5Z)-N-methylocta-2,5-dien-1-amine
CID 143228963
(E,6S)-2,6,7-trimethyloct-3-ene
CID 161076844
hex-3-ene;hydrochloride
CID 159012047
hex-3-ene;sulfane
CID 174453265
(3Z,6Z)-dodeca-3,6-diene;(Z)-N-(2-hydroxyethyl)-7-methyloct-5-enamide
CID 169175675

Frequently Asked Questions

What is the IUPAC name of 2-methyldodeca-3,6,9-triene?
The IUPAC name of 2-methyldodeca-3,6,9-triene (CID 141042273) is 2-methyldodeca-3,6,9-triene.
What is the SMILES notation for 2-methyldodeca-3,6,9-triene?
The canonical SMILES for 2-methyldodeca-3,6,9-triene is CCC=CCC=CCC=CC(C)C.
What is the InChIKey of 2-methyldodeca-3,6,9-triene?
The InChIKey is MMHANGYNBQVLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-4-5-6-7-8-9-10-11-12-13(2)3/h5-6,8-9,11-13H,4,7,10H2,1-3H3.
What are the key properties of 2-methyldodeca-3,6,9-triene?
2-methyldodeca-3,6,9-triene has a molecular weight of 178.32 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldodeca-3,6,9-triene is sourced from PubChem (CID 141042273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).