5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene

C10H14Cl2 — CID 173052296

IUPAC5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene
SMILESCC(C)(C)C1(Cl)C=CC=C(Cl)C1
InChIInChI=1S/C10H14Cl2/c1-9(2,3)10(12)6-4-5-8(11)7-10/h4-6H,7H2,1-3H3
InChIKeyOVUCSKSSYZKTFL-UHFFFAOYSA-N
MW205.13 g/mol
LogP4.09
Rot. Bonds

About 5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene

5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene (PubChem CID 173052296) has the molecular formula C10H14Cl2 and a molecular weight of 205.13 g/mol. Its IUPAC name is 5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene
PubChem CID173052296
Molecular FormulaC10H14Cl2
Molecular Weight205.13 g/mol
Exact Mass204.05
IUPAC Name5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene
SMILESCC(C)(C)C1(Cl)C=CC=C(Cl)C1
InChIInChI=1S/C10H14Cl2/c1-9(2,3)10(12)6-4-5-8(11)7-10/h4-6H,7H2,1-3H3
InChIKeyOVUCSKSSYZKTFL-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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1,5-ditert-butylcyclohexa-2,4-dien-1-amine
CID 170563172
[(1R)-1-amino-5-chlorocyclohexa-2,4-dien-1-yl]methanol
CID 173234020
1-[(1,5-dichlorocyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)benzene
CID 173052202
1-chlorocyclohexa-3,5-diene-1,3-diol
CID 69203457
4-tert-butyl-4-methyl-1H-inden-1-ide;hafnium
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2,6-dichloro-6-ethylcyclohexa-2,4-dien-1-ol
CID 154271946
1-(1-tert-butylcyclohexyl)-4-chlorobenzene
CID 59590193
5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
CID 175021722
3,5-ditert-butyl-3-cyclopenta-1,3-dien-1-yldithiole
CID 15314655
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CID 15830436

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene?
The IUPAC name of 5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene (CID 173052296) is 5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene is CC(C)(C)C1(Cl)C=CC=C(Cl)C1.
What is the InChIKey of 5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene?
The InChIKey is OVUCSKSSYZKTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2/c1-9(2,3)10(12)6-4-5-8(11)7-10/h4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene?
5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene has a molecular weight of 205.13 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,5-dichlorocyclohexa-1,3-diene is sourced from PubChem (CID 173052296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).