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

C11H23ClO — CID 123290467

IUPAC1-chloro-5-ethoxy-2,3,5-trimethylhexane
SMILESCCOC(C)(C)CC(C)C(C)CCl
InChIInChI=1S/C11H23ClO/c1-6-13-11(4,5)7-9(2)10(3)8-12/h9-10H,6-8H2,1-5H3
InChIKeyKORQLSNWOHWQHG-UHFFFAOYSA-N
MW206.76 g/mol
LogP3.70
Rot. Bonds6

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

1-chloro-5-ethoxy-2,3,5-trimethylhexane (PubChem CID 123290467) has the molecular formula C11H23ClO and a molecular weight of 206.76 g/mol. Its IUPAC name is 1-chloro-5-ethoxy-2,3,5-trimethylhexane.

Molecular Properties

Compound Name1-chloro-5-ethoxy-2,3,5-trimethylhexane
PubChem CID123290467
Molecular FormulaC11H23ClO
Molecular Weight206.76 g/mol
Exact Mass206.14
IUPAC Name1-chloro-5-ethoxy-2,3,5-trimethylhexane
SMILESCCOC(C)(C)CC(C)C(C)CCl
InChIInChI=1S/C11H23ClO/c1-6-13-11(4,5)7-9(2)10(3)8-12/h9-10H,6-8H2,1-5H3
InChIKeyKORQLSNWOHWQHG-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.76
LogP ≤ 53.70
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-2,3,5-trimethylhexane?
The IUPAC name of 1-chloro-5-ethoxy-2,3,5-trimethylhexane (CID 123290467) is 1-chloro-5-ethoxy-2,3,5-trimethylhexane.
What is the SMILES notation for 1-chloro-5-ethoxy-2,3,5-trimethylhexane?
The canonical SMILES for 1-chloro-5-ethoxy-2,3,5-trimethylhexane is CCOC(C)(C)CC(C)C(C)CCl.
What is the InChIKey of 1-chloro-5-ethoxy-2,3,5-trimethylhexane?
The InChIKey is KORQLSNWOHWQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO/c1-6-13-11(4,5)7-9(2)10(3)8-12/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-chloro-5-ethoxy-2,3,5-trimethylhexane?
1-chloro-5-ethoxy-2,3,5-trimethylhexane has a molecular weight of 206.76 g/mol, XLogP of 3.70, 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-2,3,5-trimethylhexane is sourced from PubChem (CID 123290467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).