2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene

C13H22 — CID 123785324

IUPAC2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C13H22/c1-10(2)11-6-8-12(9-7-11)13(3,4)5/h6,8-11H,7H2,1-5H3
InChIKeyXUISUKXRUWDOMW-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.19
Rot. Bonds1

About 2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene

2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene (PubChem CID 123785324) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene
PubChem CID123785324
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C13H22/c1-10(2)11-6-8-12(9-7-11)13(3,4)5/h6,8-11H,7H2,1-5H3
InChIKeyXUISUKXRUWDOMW-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-nitroso-5-propan-2-ylcyclohexa-1,3-diene
CID 121461064
5-propan-2-yl-2-(trideuteriomethyl)cyclohexa-1,3-diene
CID 169445508
(4-propan-2-ylcyclohexa-1,5-dien-1-yl)methanol
CID 519721
5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene
CID 157406812
2-(4-methylcyclohex-2-en-1-yl)-5-propan-2-ylcyclohexa-1,3-diene
CID 162365229
(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanoic acid
CID 88856990
4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-ol
CID 162584280
(5R)-5-propan-2-ylcyclohexa-1,3-diene
CID 134896176
4-[3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-2-methylpropyl]-2,6-dimethylmorpholine
CID 78037852
(5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70946946
3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane
CID 143566698
methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate
CID 163016360

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene (CID 123785324) is 2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene is CC(C)C1C=CC(C(C)(C)C)=CC1.
What is the InChIKey of 2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is XUISUKXRUWDOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-10(2)11-6-8-12(9-7-11)13(3,4)5/h6,8-11H,7H2,1-5H3.
What are the key properties of 2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene?
2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 178.32 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 123785324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).