3-methylocta-1,3,4-triene

C9H14 — CID 176714902

IUPAC3-methylocta-1,3,4-triene
SMILESC=CC(C)=C=CCCC
InChIInChI=1S/C9H14/c1-4-6-7-8-9(3)5-2/h5,7H,2,4,6H2,1,3H3
InChIKeyMEEXBGUOCNNVOM-UHFFFAOYSA-N
MW122.21 g/mol
LogP3.07
Rot. Bonds3

About 3-methylocta-1,3,4-triene

3-methylocta-1,3,4-triene (PubChem CID 176714902) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 3-methylocta-1,3,4-triene.

Molecular Properties

Compound Name3-methylocta-1,3,4-triene
PubChem CID176714902
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name3-methylocta-1,3,4-triene
SMILESC=CC(C)=C=CCCC
InChIInChI=1S/C9H14/c1-4-6-7-8-9(3)5-2/h5,7H,2,4,6H2,1,3H3
InChIKeyMEEXBGUOCNNVOM-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylocta-1,3,4-triene?
The IUPAC name of 3-methylocta-1,3,4-triene (CID 176714902) is 3-methylocta-1,3,4-triene.
What is the SMILES notation for 3-methylocta-1,3,4-triene?
The canonical SMILES for 3-methylocta-1,3,4-triene is C=CC(C)=C=CCCC.
What is the InChIKey of 3-methylocta-1,3,4-triene?
The InChIKey is MEEXBGUOCNNVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-4-6-7-8-9(3)5-2/h5,7H,2,4,6H2,1,3H3.
What are the key properties of 3-methylocta-1,3,4-triene?
3-methylocta-1,3,4-triene has a molecular weight of 122.21 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylocta-1,3,4-triene is sourced from PubChem (CID 176714902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).