1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene

C16H25Cl — CID 126544009

IUPAC1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene
SMILESCC(C)(C)C(C)(c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C16H25Cl/c1-14(2,3)16(7,15(4,5)6)12-8-10-13(17)11-9-12/h8-11H,1-7H3
InChIKeyNPBQCSXELDWBRC-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.69
Rot. Bonds1

About 1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene

1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene (PubChem CID 126544009) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene
PubChem CID126544009
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene
SMILESCC(C)(C)C(C)(c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C16H25Cl/c1-14(2,3)16(7,15(4,5)6)12-8-10-13(17)11-9-12/h8-11H,1-7H3
InChIKeyNPBQCSXELDWBRC-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene?
The IUPAC name of 1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene (CID 126544009) is 1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene.
What is the SMILES notation for 1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene?
The canonical SMILES for 1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene is CC(C)(C)C(C)(c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of 1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene?
The InChIKey is NPBQCSXELDWBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-14(2,3)16(7,15(4,5)6)12-8-10-13(17)11-9-12/h8-11H,1-7H3.
What are the key properties of 1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene?
1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene has a molecular weight of 252.83 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2,2,3,4,4-pentamethylpentan-3-yl)benzene is sourced from PubChem (CID 126544009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).