1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane

C15H28 — CID 172627544

IUPAC1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane
SMILESCC.CCC(C1=CC=CCC1)C(C)(C)C
InChIInChI=1S/C13H22.C2H6/c1-5-12(13(2,3)4)11-9-7-6-8-10-11;1-2/h6-7,9,12H,5,8,10H2,1-4H3;1-2H3
InChIKeyNGWCKJGSZVGEHG-UHFFFAOYSA-N
MW208.39 g/mol
LogP5.36
Rot. Bonds2

About 1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane

1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane (PubChem CID 172627544) has the molecular formula C15H28 and a molecular weight of 208.39 g/mol. Its IUPAC name is 1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane.

Molecular Properties

Compound Name1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane
PubChem CID172627544
Molecular FormulaC15H28
Molecular Weight208.39 g/mol
Exact Mass208.22
IUPAC Name1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane
SMILESCC.CCC(C1=CC=CCC1)C(C)(C)C
InChIInChI=1S/C13H22.C2H6/c1-5-12(13(2,3)4)11-9-7-6-8-10-11;1-2/h6-7,9,12H,5,8,10H2,1-4H3;1-2H3
InChIKeyNGWCKJGSZVGEHG-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500208.39
LogP ≤ 55.36
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
2-cyclohexa-1,3-dien-1-ylpropan-1-ol
CID 118601022
1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene
CID 144821200
3-cyclohexa-1,3-dien-1-ylbutan-1-ol
CID 123563743
1-cyclohexa-1,3-dien-1-yl-2-methoxyethanol
CID 173164220
1-cyclohexa-1,3-dien-1-yl-2-(trimethyl-λ4-sulfanyl)ethanol
CID 123682573
1-bromocyclohexa-1,3-diene;ethane
CID 142165944
cyclohexa-1,3-dien-1-ol;ethane;propane
CID 143588772
[1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium
CID 89305113
2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid
CID 123654210
ethane;1-methylcyclohexa-1,3-diene
CID 91025584
1-cyclohexa-1,3-dien-1-ylethylbenzene;osmium
CID 145295082

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane?
The IUPAC name of 1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane (CID 172627544) is 1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane.
What is the SMILES notation for 1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane?
The canonical SMILES for 1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane is CC.CCC(C1=CC=CCC1)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane?
The InChIKey is NGWCKJGSZVGEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22.C2H6/c1-5-12(13(2,3)4)11-9-7-6-8-10-11;1-2/h6-7,9,12H,5,8,10H2,1-4H3;1-2H3.
What are the key properties of 1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane?
1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane has a molecular weight of 208.39 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane is sourced from PubChem (CID 172627544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).