3-(chloromethyl)-3-(2-ethylhexyl)oxane

C14H27ClO — CID 66033685

IUPAC3-(chloromethyl)-3-(2-ethylhexyl)oxane
SMILESCCCCC(CC)CC1(CCl)CCCOC1
InChIInChI=1S/C14H27ClO/c1-3-5-7-13(4-2)10-14(11-15)8-6-9-16-12-14/h13H,3-12H2,1-2H3
InChIKeyYJFUPTONWWBXAW-UHFFFAOYSA-N
MW246.82 g/mol
LogP4.63
Rot. Bonds7

About 3-(chloromethyl)-3-(2-ethylhexyl)oxane

3-(chloromethyl)-3-(2-ethylhexyl)oxane (PubChem CID 66033685) has the molecular formula C14H27ClO and a molecular weight of 246.82 g/mol. Its IUPAC name is 3-(chloromethyl)-3-(2-ethylhexyl)oxane.

Molecular Properties

Compound Name3-(chloromethyl)-3-(2-ethylhexyl)oxane
PubChem CID66033685
Molecular FormulaC14H27ClO
Molecular Weight246.82 g/mol
Exact Mass246.18
IUPAC Name3-(chloromethyl)-3-(2-ethylhexyl)oxane
SMILESCCCCC(CC)CC1(CCl)CCCOC1
InChIInChI=1S/C14H27ClO/c1-3-5-7-13(4-2)10-14(11-15)8-6-9-16-12-14/h13H,3-12H2,1-2H3
InChIKeyYJFUPTONWWBXAW-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.82
LogP ≤ 54.63
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

3-(bromomethyl)-3-(2-ethylhexyl)oxane
CID 66042471
3-(chloromethyl)-3-(2-ethylhexoxymethyl)oxetane
CID 139998932
4-butyl-1-(chloromethyl)-1-(2-ethylhexyl)cyclohexane
CID 66034185
3,3-dipentyloxane
CID 174267507
[1-(2-ethylhexyl)cyclohexyl]methanamine
CID 63522503
1-[4-(2-ethylhexyl)oxan-4-yl]-N-methylmethanamine
CID 55131214
1-(2-ethylhexyl)cycloheptan-1-ol
CID 63406622
1-(2-ethylhexyl)cyclohexan-1-ol
CID 63409044
3-(chloromethyl)-3-(2-ethoxyethyl)oxane
CID 66036187
N-[[1-(2-ethylhexyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 65195011
1-(2-ethylhexyl)cyclopropan-1-amine
CID 66024000
3-pentyloxan-3-ol
CID 65148784

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-(2-ethylhexyl)oxane?
The IUPAC name of 3-(chloromethyl)-3-(2-ethylhexyl)oxane (CID 66033685) is 3-(chloromethyl)-3-(2-ethylhexyl)oxane.
What is the SMILES notation for 3-(chloromethyl)-3-(2-ethylhexyl)oxane?
The canonical SMILES for 3-(chloromethyl)-3-(2-ethylhexyl)oxane is CCCCC(CC)CC1(CCl)CCCOC1.
What is the InChIKey of 3-(chloromethyl)-3-(2-ethylhexyl)oxane?
The InChIKey is YJFUPTONWWBXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClO/c1-3-5-7-13(4-2)10-14(11-15)8-6-9-16-12-14/h13H,3-12H2,1-2H3.
What are the key properties of 3-(chloromethyl)-3-(2-ethylhexyl)oxane?
3-(chloromethyl)-3-(2-ethylhexyl)oxane has a molecular weight of 246.82 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-(2-ethylhexyl)oxane is sourced from PubChem (CID 66033685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).