1-methylcycloocta-1,3,6-triene

C9H12 — CID 72521543

IUPAC1-methylcycloocta-1,3,6-triene
SMILESCC1=CC=CCC=CC1
InChIInChI=1S/C9H12/c1-9-7-5-3-2-4-6-8-9/h3-7H,2,8H2,1H3
InChIKeyCAPQQGPOYOOQQZ-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.84
Rot. Bonds

About 1-methylcycloocta-1,3,6-triene

1-methylcycloocta-1,3,6-triene (PubChem CID 72521543) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 1-methylcycloocta-1,3,6-triene.

Molecular Properties

Compound Name1-methylcycloocta-1,3,6-triene
PubChem CID72521543
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name1-methylcycloocta-1,3,6-triene
SMILESCC1=CC=CCC=CC1
InChIInChI=1S/C9H12/c1-9-7-5-3-2-4-6-8-9/h3-7H,2,8H2,1H3
InChIKeyCAPQQGPOYOOQQZ-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.84
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

hafnium;bis(1-methylcyclopenta-1,3-diene)
CID 175907032
bis(1-methylcyclopenta-1,3-diene);titanium
CID 158874137
1-methylcyclopenta-1,3-diene;platinum
CID 158937285
cobalt;1-methylcyclopenta-1,3-diene
CID 161089151
magnesium;hydride;bis(1-methylcyclopenta-1,3-diene)
CID 173083947
1,6-dimethylcycloocta-1,3,6-triene
CID 123605160
acetaldehyde;ethane;1-methylcyclopenta-1,3-diene
CID 91150107
(1E,3Z)-1-ethylsulfanylcycloocta-1,3,6-triene
CID 166109066
ethane;methane;1-methylcyclopenta-1,3-diene;2-methylcyclopenta-1,3-diene;toluene
CID 159843213
cyclotetradeca-1,3,6,9,12-pentaene
CID 90993440
(6E,9E,12Z)-cyclotetradeca-1,3,6,9,12-pentaene
CID 173030463
(4Z,6Z,9Z)-9-methyl-3,8-dihydroazecine
CID 70254319

Frequently Asked Questions

What is the IUPAC name of 1-methylcycloocta-1,3,6-triene?
The IUPAC name of 1-methylcycloocta-1,3,6-triene (CID 72521543) is 1-methylcycloocta-1,3,6-triene.
What is the SMILES notation for 1-methylcycloocta-1,3,6-triene?
The canonical SMILES for 1-methylcycloocta-1,3,6-triene is CC1=CC=CCC=CC1.
What is the InChIKey of 1-methylcycloocta-1,3,6-triene?
The InChIKey is CAPQQGPOYOOQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-9-7-5-3-2-4-6-8-9/h3-7H,2,8H2,1H3.
What are the key properties of 1-methylcycloocta-1,3,6-triene?
1-methylcycloocta-1,3,6-triene has a molecular weight of 120.19 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcycloocta-1,3,6-triene is sourced from PubChem (CID 72521543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).