3-(2-butoxyethyl)-4-chlorooxane

C11H21ClO2 — CID 106471474

IUPAC3-(2-butoxyethyl)-4-chlorooxane
SMILESCCCCOCCC1COCCC1Cl
InChIInChI=1S/C11H21ClO2/c1-2-3-6-13-7-4-10-9-14-8-5-11(10)12/h10-11H,2-9H2,1H3
InChIKeyFIOVDHOEBIXAHM-UHFFFAOYSA-N
MW220.74 g/mol
LogP2.84
Rot. Bonds6

About 3-(2-butoxyethyl)-4-chlorooxane

3-(2-butoxyethyl)-4-chlorooxane (PubChem CID 106471474) has the molecular formula C11H21ClO2 and a molecular weight of 220.74 g/mol. Its IUPAC name is 3-(2-butoxyethyl)-4-chlorooxane.

Molecular Properties

Compound Name3-(2-butoxyethyl)-4-chlorooxane
PubChem CID106471474
Molecular FormulaC11H21ClO2
Molecular Weight220.74 g/mol
Exact Mass220.12
IUPAC Name3-(2-butoxyethyl)-4-chlorooxane
SMILESCCCCOCCC1COCCC1Cl
InChIInChI=1S/C11H21ClO2/c1-2-3-6-13-7-4-10-9-14-8-5-11(10)12/h10-11H,2-9H2,1H3
InChIKeyFIOVDHOEBIXAHM-UHFFFAOYSA-N
XLogP2.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]oxan-4-amine
CID 106469054
3-(2-propoxyethyl)oxan-4-amine
CID 106469000
4-chloro-3-(3-ethylsulfanylpropyl)oxane
CID 106471518
3-[2-(3-methoxypropoxy)ethyl]oxan-4-amine
CID 106469036
1-butoxybutane;2-methyloxirane;oxirane
CID 129186869
4-chloro-3-(chloromethyl)oxane
CID 55303155
4-chloro-3-(2-ethylbutyl)oxane
CID 106471430
4-bromo-3-heptyloxane
CID 106471599
4-bromo-3-[2-(3-methylbutoxy)ethyl]oxane
CID 106471736
3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]oxan-4-ol
CID 104564775
1-butoxybutane;oxane
CID 22595543
2-[2-(2-butoxyethoxy)ethoxy]-N-(oxolan-3-ylmethyl)ethanamine
CID 104561873

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethyl)-4-chlorooxane?
The IUPAC name of 3-(2-butoxyethyl)-4-chlorooxane (CID 106471474) is 3-(2-butoxyethyl)-4-chlorooxane.
What is the SMILES notation for 3-(2-butoxyethyl)-4-chlorooxane?
The canonical SMILES for 3-(2-butoxyethyl)-4-chlorooxane is CCCCOCCC1COCCC1Cl.
What is the InChIKey of 3-(2-butoxyethyl)-4-chlorooxane?
The InChIKey is FIOVDHOEBIXAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO2/c1-2-3-6-13-7-4-10-9-14-8-5-11(10)12/h10-11H,2-9H2,1H3.
What are the key properties of 3-(2-butoxyethyl)-4-chlorooxane?
3-(2-butoxyethyl)-4-chlorooxane has a molecular weight of 220.74 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethyl)-4-chlorooxane is sourced from PubChem (CID 106471474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).