5-chloro-1-ethoxy-6,6-dimethylheptane

C11H23ClO — CID 64508450

IUPAC5-chloro-1-ethoxy-6,6-dimethylheptane
SMILESCCOCCCCC(Cl)C(C)(C)C
InChIInChI=1S/C11H23ClO/c1-5-13-9-7-6-8-10(12)11(2,3)4/h10H,5-9H2,1-4H3
InChIKeyQUOOIPIVMJATHP-UHFFFAOYSA-N
MW206.76 g/mol
LogP3.85
Rot. Bonds6

About 5-chloro-1-ethoxy-6,6-dimethylheptane

5-chloro-1-ethoxy-6,6-dimethylheptane (PubChem CID 64508450) has the molecular formula C11H23ClO and a molecular weight of 206.76 g/mol. Its IUPAC name is 5-chloro-1-ethoxy-6,6-dimethylheptane.

Molecular Properties

Compound Name5-chloro-1-ethoxy-6,6-dimethylheptane
PubChem CID64508450
Molecular FormulaC11H23ClO
Molecular Weight206.76 g/mol
Exact Mass206.14
IUPAC Name5-chloro-1-ethoxy-6,6-dimethylheptane
SMILESCCOCCCCC(Cl)C(C)(C)C
InChIInChI=1S/C11H23ClO/c1-5-13-9-7-6-8-10(12)11(2,3)4/h10H,5-9H2,1-4H3
InChIKeyQUOOIPIVMJATHP-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1-ethoxyhexane
CID 64515389
4-chloro-5,5-dimethyl-1-(2-methylpropoxy)hexane
CID 106455986
3-chloro-2,2-dimethylhexadecane
CID 63461295
1-ethoxy-17-methyloctadecane
CID 91042875
(1-chloro-5-ethoxypentyl)benzene
CID 64506670
8-ethoxy-1,1,1-trifluorooctan-2-ol
CID 19365294
(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-ol
CID 10198260
10-ethoxy-1,1,1-trifluorodecan-2-ol
CID 86189496
1-ethoxy-10,10-dimethylundecane
CID 150524219
1-ethoxy-5-[(2-methylpropan-2-yl)oxy]pentane
CID 88911131
1-ethoxy-6,6-dimethylheptane
CID 58021102
1-chloro-14-ethoxytetradecane
CID 173330502

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethoxy-6,6-dimethylheptane?
The IUPAC name of 5-chloro-1-ethoxy-6,6-dimethylheptane (CID 64508450) is 5-chloro-1-ethoxy-6,6-dimethylheptane.
What is the SMILES notation for 5-chloro-1-ethoxy-6,6-dimethylheptane?
The canonical SMILES for 5-chloro-1-ethoxy-6,6-dimethylheptane is CCOCCCCC(Cl)C(C)(C)C.
What is the InChIKey of 5-chloro-1-ethoxy-6,6-dimethylheptane?
The InChIKey is QUOOIPIVMJATHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO/c1-5-13-9-7-6-8-10(12)11(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of 5-chloro-1-ethoxy-6,6-dimethylheptane?
5-chloro-1-ethoxy-6,6-dimethylheptane 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 5-chloro-1-ethoxy-6,6-dimethylheptane is sourced from PubChem (CID 64508450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).