4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene

C15H22 — CID 171080974

IUPAC4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene
SMILESCC1=CC=C=C1.CC1=CCC(C)(C)CC1
InChIInChI=1S/C9H16.C6H6/c1-8-4-6-9(2,3)7-5-8;1-6-4-2-3-5-6/h4H,5-7H2,1-3H3;2,4-5H,1H3
InChIKeyGKPVAYJOIHDOGK-UHFFFAOYSA-N
MW202.34 g/mol
LogP4.80
Rot. Bonds

About 4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene

4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene (PubChem CID 171080974) has the molecular formula C15H22 and a molecular weight of 202.34 g/mol. Its IUPAC name is 4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene.

Molecular Properties

Compound Name4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene
PubChem CID171080974
Molecular FormulaC15H22
Molecular Weight202.34 g/mol
Exact Mass202.17
IUPAC Name4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene
SMILESCC1=CC=C=C1.CC1=CCC(C)(C)CC1
InChIInChI=1S/C9H16.C6H6/c1-8-4-6-9(2,3)7-5-8;1-6-4-2-3-5-6/h4H,5-7H2,1-3H3;2,4-5H,1H3
InChIKeyGKPVAYJOIHDOGK-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 54.80
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

1-fluoro-4,4-dimethylcyclohexene
CID 89381329
4-(fluoromethyl)-1,4-dimethylcyclohexene
CID 123219541
(1R)-4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol
CID 124636135
1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 76962993
(4,4-dimethylcyclohexen-1-yl)-trimethylsilane
CID 12668514
1-methoxy-4,4-dimethylcyclohexene
CID 558759
O-(4,4-dimethylcyclohexen-1-yl)hydroxylamine
CID 67709346
1,5,9-trimethylspiro[5.5]undeca-3,9-dien-5-ol
CID 135017310
(1R,3E,7E)-1,5,5,8-tetramethylcycloundeca-3,7-dien-1-ol
CID 162927555
4,4-dimethyl-1-propan-2-ylcyclohexene;ethane
CID 169162938
(3aR,8aR)-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol
CID 146180999
3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene
CID 5244370

Frequently Asked Questions

What is the IUPAC name of 4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene?
The IUPAC name of 4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene (CID 171080974) is 4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene.
What is the SMILES notation for 4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene?
The canonical SMILES for 4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene is CC1=CC=C=C1.CC1=CCC(C)(C)CC1.
What is the InChIKey of 4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene?
The InChIKey is GKPVAYJOIHDOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C6H6/c1-8-4-6-9(2,3)7-5-8;1-6-4-2-3-5-6/h4H,5-7H2,1-3H3;2,4-5H,1H3.
What are the key properties of 4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene?
4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene has a molecular weight of 202.34 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclopenta-1,2,4-triene;1,4,4-trimethylcyclohexene is sourced from PubChem (CID 171080974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).