1-chloro-5-methoxy-3,5-dimethylhexane

C9H19ClO — CID 88929426

IUPAC1-chloro-5-methoxy-3,5-dimethylhexane
SMILESCOC(C)(C)CC(C)CCCl
InChIInChI=1S/C9H19ClO/c1-8(5-6-10)7-9(2,3)11-4/h8H,5-7H2,1-4H3
InChIKeyRGIKPZQPWZBSPF-UHFFFAOYSA-N
MW178.70 g/mol
LogP3.07
Rot. Bonds5

About 1-chloro-5-methoxy-3,5-dimethylhexane

1-chloro-5-methoxy-3,5-dimethylhexane (PubChem CID 88929426) has the molecular formula C9H19ClO and a molecular weight of 178.70 g/mol. Its IUPAC name is 1-chloro-5-methoxy-3,5-dimethylhexane.

Molecular Properties

Compound Name1-chloro-5-methoxy-3,5-dimethylhexane
PubChem CID88929426
Molecular FormulaC9H19ClO
Molecular Weight178.70 g/mol
Exact Mass178.11
IUPAC Name1-chloro-5-methoxy-3,5-dimethylhexane
SMILESCOC(C)(C)CC(C)CCCl
InChIInChI=1S/C9H19ClO/c1-8(5-6-10)7-9(2,3)11-4/h8H,5-7H2,1-4H3
InChIKeyRGIKPZQPWZBSPF-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.70
LogP ≤ 53.07
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-methoxy-3,5-dimethylhexane?
The IUPAC name of 1-chloro-5-methoxy-3,5-dimethylhexane (CID 88929426) is 1-chloro-5-methoxy-3,5-dimethylhexane.
What is the SMILES notation for 1-chloro-5-methoxy-3,5-dimethylhexane?
The canonical SMILES for 1-chloro-5-methoxy-3,5-dimethylhexane is COC(C)(C)CC(C)CCCl.
What is the InChIKey of 1-chloro-5-methoxy-3,5-dimethylhexane?
The InChIKey is RGIKPZQPWZBSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO/c1-8(5-6-10)7-9(2,3)11-4/h8H,5-7H2,1-4H3.
What are the key properties of 1-chloro-5-methoxy-3,5-dimethylhexane?
1-chloro-5-methoxy-3,5-dimethylhexane has a molecular weight of 178.70 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methoxy-3,5-dimethylhexane is sourced from PubChem (CID 88929426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).