4-chloro-3-(2-ethylbutyl)oxane

C11H21ClO — CID 106471430

IUPAC4-chloro-3-(2-ethylbutyl)oxane
SMILESCCC(CC)CC1COCCC1Cl
InChIInChI=1S/C11H21ClO/c1-3-9(4-2)7-10-8-13-6-5-11(10)12/h9-11H,3-8H2,1-2H3
InChIKeyIQMDONNYWXMALJ-UHFFFAOYSA-N
MW204.74 g/mol
LogP3.46
Rot. Bonds4

About 4-chloro-3-(2-ethylbutyl)oxane

4-chloro-3-(2-ethylbutyl)oxane (PubChem CID 106471430) has the molecular formula C11H21ClO and a molecular weight of 204.74 g/mol. Its IUPAC name is 4-chloro-3-(2-ethylbutyl)oxane.

Molecular Properties

Compound Name4-chloro-3-(2-ethylbutyl)oxane
PubChem CID106471430
Molecular FormulaC11H21ClO
Molecular Weight204.74 g/mol
Exact Mass204.13
IUPAC Name4-chloro-3-(2-ethylbutyl)oxane
SMILESCCC(CC)CC1COCCC1Cl
InChIInChI=1S/C11H21ClO/c1-3-9(4-2)7-10-8-13-6-5-11(10)12/h9-11H,3-8H2,1-2H3
InChIKeyIQMDONNYWXMALJ-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(chloromethyl)oxane
CID 55303155
4-chloro-3-(3-ethylsulfanylpropyl)oxane
CID 106471518
3-(2-butoxyethyl)-4-chlorooxane
CID 106471474
4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane
CID 106471526
4-chloro-3-[(4-fluorophenyl)methyl]oxane
CID 106471377
3-N-ethyl-3-N-(2-ethylbutyl)oxane-3,4-diamine
CID 61436867
(3S,4R)-3-(2-methylpropyl)oxan-4-ol
CID 124680895
2-(oxan-4-ylmethyl)butan-1-ol
CID 66059203
2-(2-ethylbutyl)cyclopentan-1-amine
CID 82929717
4-chloro-3-methoxyoxane
CID 130632423
3-ethyl-N-methyl-1-(oxolan-3-yl)pentan-1-amine
CID 82923243
[3-ethyl-1-(oxolan-3-yl)pentyl]hydrazine
CID 105229503

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-ethylbutyl)oxane?
The IUPAC name of 4-chloro-3-(2-ethylbutyl)oxane (CID 106471430) is 4-chloro-3-(2-ethylbutyl)oxane.
What is the SMILES notation for 4-chloro-3-(2-ethylbutyl)oxane?
The canonical SMILES for 4-chloro-3-(2-ethylbutyl)oxane is CCC(CC)CC1COCCC1Cl.
What is the InChIKey of 4-chloro-3-(2-ethylbutyl)oxane?
The InChIKey is IQMDONNYWXMALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO/c1-3-9(4-2)7-10-8-13-6-5-11(10)12/h9-11H,3-8H2,1-2H3.
What are the key properties of 4-chloro-3-(2-ethylbutyl)oxane?
4-chloro-3-(2-ethylbutyl)oxane has a molecular weight of 204.74 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-ethylbutyl)oxane is sourced from PubChem (CID 106471430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).