1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene

C28H48Cl2 — CID 22975899

IUPAC1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene
SMILESCC(C)(Cl)CC(C)(C)CC(C)(C)c1ccc(C(C)(C)CC(C)(C)CC(C)(C)Cl)cc1
InChIInChI=1S/C28H48Cl2/c1-23(2,19-27(9,10)29)17-25(5,6)21-13-15-22(16-14-21)26(7,8)18-24(3,4)20-28(11,12)30/h13-16H,17-20H2,1-12H3
InChIKeyOXLRVLXDSBGLPA-UHFFFAOYSA-N
MW455.60 g/mol
LogP9.89
Rot. Bonds10

About 1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene

1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene (PubChem CID 22975899) has the molecular formula C28H48Cl2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene.

Molecular Properties

Compound Name1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene
PubChem CID22975899
Molecular FormulaC28H48Cl2
Molecular Weight455.60 g/mol
Exact Mass454.31
IUPAC Name1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene
SMILESCC(C)(Cl)CC(C)(C)CC(C)(C)c1ccc(C(C)(C)CC(C)(C)CC(C)(C)Cl)cc1
InChIInChI=1S/C28H48Cl2/c1-23(2,19-27(9,10)29)17-25(5,6)21-13-15-22(16-14-21)26(7,8)18-24(3,4)20-28(11,12)30/h13-16H,17-20H2,1-12H3
InChIKeyOXLRVLXDSBGLPA-UHFFFAOYSA-N
XLogP9.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene?
The IUPAC name of 1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene (CID 22975899) is 1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene.
What is the SMILES notation for 1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene?
The canonical SMILES for 1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene is CC(C)(Cl)CC(C)(C)CC(C)(C)c1ccc(C(C)(C)CC(C)(C)CC(C)(C)Cl)cc1.
What is the InChIKey of 1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene?
The InChIKey is OXLRVLXDSBGLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48Cl2/c1-23(2,19-27(9,10)29)17-25(5,6)21-13-15-22(16-14-21)26(7,8)18-24(3,4)20-28(11,12)30/h13-16H,17-20H2,1-12H3.
What are the key properties of 1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene?
1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene has a molecular weight of 455.60 g/mol, XLogP of 9.89, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(6-chloro-2,4,4,6-tetramethylheptan-2-yl)benzene is sourced from PubChem (CID 22975899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).