1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane

C16H32Cl2O — CID 89407566

IUPAC1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane
SMILESCCCC(C)(C)C(CCl)OC(CCl)C(C)(C)CCC
InChIInChI=1S/C16H32Cl2O/c1-7-9-15(3,4)13(11-17)19-14(12-18)16(5,6)10-8-2/h13-14H,7-12H2,1-6H3
InChIKeyZDSTZKXGTVRXGZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP5.87
Rot. Bonds10

About 1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane

1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane (PubChem CID 89407566) has the molecular formula C16H32Cl2O and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane.

Molecular Properties

Compound Name1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane
PubChem CID89407566
Molecular FormulaC16H32Cl2O
Molecular Weight311.34 g/mol
Exact Mass310.18
IUPAC Name1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane
SMILESCCCC(C)(C)C(CCl)OC(CCl)C(C)(C)CCC
InChIInChI=1S/C16H32Cl2O/c1-7-9-15(3,4)13(11-17)19-14(12-18)16(5,6)10-8-2/h13-14H,7-12H2,1-6H3
InChIKeyZDSTZKXGTVRXGZ-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.34
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane?
The IUPAC name of 1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane (CID 89407566) is 1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane.
What is the SMILES notation for 1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane?
The canonical SMILES for 1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane is CCCC(C)(C)C(CCl)OC(CCl)C(C)(C)CCC.
What is the InChIKey of 1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane?
The InChIKey is ZDSTZKXGTVRXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32Cl2O/c1-7-9-15(3,4)13(11-17)19-14(12-18)16(5,6)10-8-2/h13-14H,7-12H2,1-6H3.
What are the key properties of 1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane?
1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane has a molecular weight of 311.34 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane is sourced from PubChem (CID 89407566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).