1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane

C12H25ClO — CID 123309628

IUPAC1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane
SMILESCCOC(C)(C)CC(C)(C)C(C)CCl
InChIInChI=1S/C12H25ClO/c1-7-14-12(5,6)9-11(3,4)10(2)8-13/h10H,7-9H2,1-6H3
InChIKeyXLPMHUWLUNIOLB-UHFFFAOYSA-N
MW220.78 g/mol
LogP4.09
Rot. Bonds6

About 1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane

1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane (PubChem CID 123309628) has the molecular formula C12H25ClO and a molecular weight of 220.78 g/mol. Its IUPAC name is 1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane.

Molecular Properties

Compound Name1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane
PubChem CID123309628
Molecular FormulaC12H25ClO
Molecular Weight220.78 g/mol
Exact Mass220.16
IUPAC Name1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane
SMILESCCOC(C)(C)CC(C)(C)C(C)CCl
InChIInChI=1S/C12H25ClO/c1-7-14-12(5,6)9-11(3,4)10(2)8-13/h10H,7-9H2,1-6H3
InChIKeyXLPMHUWLUNIOLB-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.78
LogP ≤ 54.09
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-5-ethoxy-2,3,3,5-tetramethylhexane?
The IUPAC name of 1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane (CID 123309628) is 1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane.
What is the SMILES notation for 1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane?
The canonical SMILES for 1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane is CCOC(C)(C)CC(C)(C)C(C)CCl.
What is the InChIKey of 1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane?
The InChIKey is XLPMHUWLUNIOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO/c1-7-14-12(5,6)9-11(3,4)10(2)8-13/h10H,7-9H2,1-6H3.
What are the key properties of 1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane?
1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane has a molecular weight of 220.78 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-ethoxy-2,3,3,5-tetramethylhexane is sourced from PubChem (CID 123309628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).