1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene

C25H34 — CID 144821200

IUPAC1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene
SMILESCCC(C)C1=CC=CCC1.Cc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C10H16.C8H10.C7H8/c1-3-9(2)10-7-5-4-6-8-10;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7/h4-5,7,9H,3,6,8H2,1-2H3;3-6H,1-2H3;2-6H,1H3
InChIKeyJSKNVTMOVVPJRF-UHFFFAOYSA-N
MW334.55 g/mol
LogP7.61
Rot. Bonds2

About 1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene

1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene (PubChem CID 144821200) has the molecular formula C25H34 and a molecular weight of 334.55 g/mol. Its IUPAC name is 1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene.

Molecular Properties

Compound Name1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene
PubChem CID144821200
Molecular FormulaC25H34
Molecular Weight334.55 g/mol
Exact Mass334.27
IUPAC Name1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene
SMILESCCC(C)C1=CC=CCC1.Cc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C10H16.C8H10.C7H8/c1-3-9(2)10-7-5-4-6-8-10;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7/h4-5,7,9H,3,6,8H2,1-2H3;3-6H,1-2H3;2-6H,1H3
InChIKeyJSKNVTMOVVPJRF-UHFFFAOYSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene
CID 10921559
1-cyclohexa-1,3-dien-1-ylethylbenzene;osmium
CID 145295082
1-butan-2-yl-3-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-5-methylbenzene
CID 143691822
N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-4-methyl-N-(4-methylphenyl)aniline
CID 163998353
3-cyclohexa-1,3-dien-1-ylbutan-1-ol
CID 123563743
(4-butan-2-ylcyclohexa-1,3-dien-1-yl)benzene
CID 156827134
cyclohexa-1,3-dien-1-yl-ethyl-(4-methylphenyl)-phenyl-λ4-sulfane
CID 91345920
1-cyclopenta-1,3-dien-1-yl-4-methylbenzene;toluene
CID 144640126
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
cyclohexa-1,3-dien-1-yl(phenyl)silane
CID 154538324
1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane
CID 172627544
4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde
CID 89277097

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene?
The IUPAC name of 1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene (CID 144821200) is 1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene.
What is the SMILES notation for 1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene?
The canonical SMILES for 1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene is CCC(C)C1=CC=CCC1.Cc1ccc(C)cc1.Cc1ccccc1.
What is the InChIKey of 1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene?
The InChIKey is JSKNVTMOVVPJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C8H10.C7H8/c1-3-9(2)10-7-5-4-6-8-10;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7/h4-5,7,9H,3,6,8H2,1-2H3;3-6H,1-2H3;2-6H,1H3.
What are the key properties of 1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene?
1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene has a molecular weight of 334.55 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene is sourced from PubChem (CID 144821200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).