1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol

C9H17ClO3 — CID 20523019

IUPAC1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol
SMILESCC(Cl)OC(C)(O)C1CCCCO1
InChIInChI=1S/C9H17ClO3/c1-7(10)13-9(2,11)8-5-3-4-6-12-8/h7-8,11H,3-6H2,1-2H3
InChIKeyCZCQAGNXVJMDQG-UHFFFAOYSA-N
MW208.68 g/mol
LogP1.87
Rot. Bonds3

About 1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol

1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol (PubChem CID 20523019) has the molecular formula C9H17ClO3 and a molecular weight of 208.68 g/mol. Its IUPAC name is 1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol.

Molecular Properties

Compound Name1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol
PubChem CID20523019
Molecular FormulaC9H17ClO3
Molecular Weight208.68 g/mol
Exact Mass208.09
IUPAC Name1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol
SMILESCC(Cl)OC(C)(O)C1CCCCO1
InChIInChI=1S/C9H17ClO3/c1-7(10)13-9(2,11)8-5-3-4-6-12-8/h7-8,11H,3-6H2,1-2H3
InChIKeyCZCQAGNXVJMDQG-UHFFFAOYSA-N
XLogP1.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.68
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-tert-butyloxane
CID 118633229
1-amino-2-(oxan-2-yl)propan-2-ol
CID 139026645
1-(oxan-2-yl)-1-phenylethanol
CID 102596007
2,2,4,4-tetramethyl-3-(oxolan-2-yl)pentan-3-ol
CID 551403
2-[(3S)-2,3-dimethylpent-4-yn-2-yl]oxane
CID 102047896
O-[2-(oxolan-2-yl)propan-2-yl]hydroxylamine
CID 117104720
1,1,1,3,3,3-hexafluoro-2-(oxan-2-yl)propan-2-ol
CID 89068349
1-(methylamino)-2-(oxolan-2-yl)propan-2-ol
CID 131118863
(2R)-2-[(2S)-oxolan-2-yl]butan-2-ol
CID 10012031
2-methyl-2-[(2R)-oxan-2-yl]propanenitrile
CID 124670962
2-(oxan-2-yloxy)propanoic acid
CID 542280
(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one
CID 11506704

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol?
The IUPAC name of 1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol (CID 20523019) is 1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol.
What is the SMILES notation for 1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol?
The canonical SMILES for 1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol is CC(Cl)OC(C)(O)C1CCCCO1.
What is the InChIKey of 1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol?
The InChIKey is CZCQAGNXVJMDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO3/c1-7(10)13-9(2,11)8-5-3-4-6-12-8/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol?
1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol has a molecular weight of 208.68 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethoxy)-1-(oxan-2-yl)ethanol is sourced from PubChem (CID 20523019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).