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

C11H23ClO — CID 123354614

IUPAC1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane
SMILESCCC(C)(CCCl)CC(C)(C)OC
InChIInChI=1S/C11H23ClO/c1-6-11(4,7-8-12)9-10(2,3)13-5/h6-9H2,1-5H3
InChIKeyJMMYCTVCGBHMIP-UHFFFAOYSA-N
MW206.76 g/mol
LogP3.85
Rot. Bonds6

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

1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane (PubChem CID 123354614) has the molecular formula C11H23ClO and a molecular weight of 206.76 g/mol. Its IUPAC name is 1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane.

Molecular Properties

Compound Name1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane
PubChem CID123354614
Molecular FormulaC11H23ClO
Molecular Weight206.76 g/mol
Exact Mass206.14
IUPAC Name1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane
SMILESCCC(C)(CCCl)CC(C)(C)OC
InChIInChI=1S/C11H23ClO/c1-6-11(4,7-8-12)9-10(2,3)13-5/h6-9H2,1-5H3
InChIKeyJMMYCTVCGBHMIP-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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-3-ethyl-5-methoxy-3,5-dimethylhexane?
The IUPAC name of 1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane (CID 123354614) is 1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane.
What is the SMILES notation for 1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane?
The canonical SMILES for 1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane is CCC(C)(CCCl)CC(C)(C)OC.
What is the InChIKey of 1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane?
The InChIKey is JMMYCTVCGBHMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO/c1-6-11(4,7-8-12)9-10(2,3)13-5/h6-9H2,1-5H3.
What are the key properties of 1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane?
1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane has a molecular weight of 206.76 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethyl-5-methoxy-3,5-dimethylhexane is sourced from PubChem (CID 123354614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).