5-methylocta-1,3,5-triene

C9H14 — CID 123706098

IUPAC5-methylocta-1,3,5-triene
SMILESC=CC=CC(C)=CCC
InChIInChI=1S/C9H14/c1-4-6-8-9(3)7-5-2/h4,6-8H,1,5H2,2-3H3
InChIKeyTUIYJCVQHOAQSO-UHFFFAOYSA-N
MW122.21 g/mol
LogP3.08
Rot. Bonds3

About 5-methylocta-1,3,5-triene

5-methylocta-1,3,5-triene (PubChem CID 123706098) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 5-methylocta-1,3,5-triene.

Molecular Properties

Compound Name5-methylocta-1,3,5-triene
PubChem CID123706098
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name5-methylocta-1,3,5-triene
SMILESC=CC=CC(C)=CCC
InChIInChI=1S/C9H14/c1-4-6-8-9(3)7-5-2/h4,6-8H,1,5H2,2-3H3
InChIKeyTUIYJCVQHOAQSO-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5Z)-5-methylhepta-1,3,5-triene;propane
CID 142516353
ethane;(2Z,4Z,6E)-6-methylnona-2,4,6-triene
CID 142050106
ethane;(3Z,5Z)-8,8,8-trifluoro-5-methylocta-1,3,5-triene
CID 142204097
3-methylhexa-1,3-dien-1-ol
CID 154284508
(3E,5Z)-4-methylocta-3,5-diene
CID 171633334
(3Z,5Z)-5-propan-2-ylocta-1,3,5-triene
CID 143760343
(1Z,3Z)-N-ethyl-2-methylhexa-1,3,5-trien-1-amine
CID 126710731
(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-1,3,5-triene
CID 142987715
2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene
CID 173395749
(3Z,5Z)-2-fluoro-2,5-dimethylocta-3,5-diene
CID 138465029
ethane;N-[(3E,5Z)-octa-3,5,7-trien-4-yl]acetamide
CID 144641334
(3Z,5Z)-N,5-dimethylocta-1,3,5-trien-2-amine
CID 166102143

Frequently Asked Questions

What is the IUPAC name of 5-methylocta-1,3,5-triene?
The IUPAC name of 5-methylocta-1,3,5-triene (CID 123706098) is 5-methylocta-1,3,5-triene.
What is the SMILES notation for 5-methylocta-1,3,5-triene?
The canonical SMILES for 5-methylocta-1,3,5-triene is C=CC=CC(C)=CCC.
What is the InChIKey of 5-methylocta-1,3,5-triene?
The InChIKey is TUIYJCVQHOAQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-4-6-8-9(3)7-5-2/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 5-methylocta-1,3,5-triene?
5-methylocta-1,3,5-triene has a molecular weight of 122.21 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylocta-1,3,5-triene is sourced from PubChem (CID 123706098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).