1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene

C25H40 — CID 123732089

IUPAC1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene
SMILESCC1=C(C2CCCCC2)CC(C2CCCCC2)C=C1C1CCCCC1
InChIInChI=1S/C25H40/c1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22/h17,20-23H,2-16,18H2,1H3
InChIKeyGSNCWPGLQVWBFA-UHFFFAOYSA-N
MW340.60 g/mol
LogP7.99
Rot. Bonds3

About 1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene

1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene (PubChem CID 123732089) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is 1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene
PubChem CID123732089
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene
SMILESCC1=C(C2CCCCC2)CC(C2CCCCC2)C=C1C1CCCCC1
InChIInChI=1S/C25H40/c1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22/h17,20-23H,2-16,18H2,1H3
InChIKeyGSNCWPGLQVWBFA-UHFFFAOYSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,4,6-tricyclohexylcyclohexa-1,5-diene-1-sulfonic acid
CID 123993136
3-cyclohexyl-2-methylcyclopent-2-en-1-one
CID 101018406
2,4,6-tricyclopentylcyclohex-2-ene-1-thione
CID 123583090
(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)cycloheptane
CID 141137081
(5-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium;dihydrochloride
CID 174610292
8-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 12753766
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclohexylcycloheptane
CID 524589
cyclononylcycloicosane
CID 123187062
1-cyclohexyl-4-methylcyclohexa-1,3-diene;methane
CID 144632405
3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yloxy(trimethyl)silane
CID 15609196
2-cyclohexyl-1-methyl-4-propan-2-ylbenzene;2-cyclopentyl-1-methyl-4-propan-2-ylbenzene
CID 143471865

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene?
The IUPAC name of 1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene (CID 123732089) is 1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene is CC1=C(C2CCCCC2)CC(C2CCCCC2)C=C1C1CCCCC1.
What is the InChIKey of 1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene?
The InChIKey is GSNCWPGLQVWBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40/c1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22/h17,20-23H,2-16,18H2,1H3.
What are the key properties of 1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene?
1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene has a molecular weight of 340.60 g/mol, XLogP of 7.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tricyclohexyl-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 123732089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).