1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene

C14H23Cl — CID 178008637

IUPAC1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene
SMILESCC(C)C(C1=C(Cl)CCC=C1)C(C)(C)C
InChIInChI=1S/C14H23Cl/c1-10(2)13(14(3,4)5)11-8-6-7-9-12(11)15/h6,8,10,13H,7,9H2,1-5H3
InChIKeyIBXOHBXXWFCBDT-UHFFFAOYSA-N
MW226.79 g/mol
LogP5.15
Rot. Bonds2

About 1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene

1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene (PubChem CID 178008637) has the molecular formula C14H23Cl and a molecular weight of 226.79 g/mol. Its IUPAC name is 1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene
PubChem CID178008637
Molecular FormulaC14H23Cl
Molecular Weight226.79 g/mol
Exact Mass226.15
IUPAC Name1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene
SMILESCC(C)C(C1=C(Cl)CCC=C1)C(C)(C)C
InChIInChI=1S/C14H23Cl/c1-10(2)13(14(3,4)5)11-8-6-7-9-12(11)15/h6,8,10,13H,7,9H2,1-5H3
InChIKeyIBXOHBXXWFCBDT-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.79
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-Cyclohexadiene, 1,5,5,6-tetramethyl-
CID 10581
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CID 53310786
3-Ethenyl-3-methyl-6-propan-2-ylidene-4-prop-1-en-2-ylcyclohexene
CID 76006796
1,3-Cyclohexadiene, 5-(1,1-dimethylethyl)-
CID 556263
2,6-Di-t-butylcyclohexa-diene
CID 13800977
6-Chloro-4,5,6-trimethyl-2-heptene
CID 85595503
4-Tert-butyl-1-chlorocyclohexene
CID 11355769
2-Ethyl-1,2-Dimethylbenzol
CID 23311940
p-Di-t-butyldihydrobenzene
CID 129805516
1,2,4-Tri-2-Ethyltoluene
CID 169449583
6-Chloro-2,6,7,7-tetramethyloct-2-ene
CID 13113735
6-Chloro-2,5,5,6-tetramethylhept-2-ene
CID 14367915

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene (CID 178008637) is 1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene is CC(C)C(C1=C(Cl)CCC=C1)C(C)(C)C.
What is the InChIKey of 1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
The InChIKey is IBXOHBXXWFCBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Cl/c1-10(2)13(14(3,4)5)11-8-6-7-9-12(11)15/h6,8,10,13H,7,9H2,1-5H3.
What are the key properties of 1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene?
1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene has a molecular weight of 226.79 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 178008637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).