2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane

C13H25ClO — CID 83152456

IUPAC2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane
SMILESCC(C)C(C)(CCl)CCCC1CCCO1
InChIInChI=1S/C13H25ClO/c1-11(2)13(3,10-14)8-4-6-12-7-5-9-15-12/h11-12H,4-10H2,1-3H3
InChIKeyKQQWNYHOQISNAH-UHFFFAOYSA-N
MW232.79 g/mol
LogP4.24
Rot. Bonds6

About 2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane

2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane (PubChem CID 83152456) has the molecular formula C13H25ClO and a molecular weight of 232.79 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane.

Molecular Properties

Compound Name2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane
PubChem CID83152456
Molecular FormulaC13H25ClO
Molecular Weight232.79 g/mol
Exact Mass232.16
IUPAC Name2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane
SMILESCC(C)C(C)(CCl)CCCC1CCCO1
InChIInChI=1S/C13H25ClO/c1-11(2)13(3,10-14)8-4-6-12-7-5-9-15-12/h11-12H,4-10H2,1-3H3
InChIKeyKQQWNYHOQISNAH-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.79
LogP ≤ 54.24
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

2-(5-chloro-4-methylpentyl)oxolane
CID 65165310
3-methyl-6-(oxolan-2-yl)hexan-3-amine
CID 65166780
1-amino-2-methyl-5-(oxolan-2-yl)pentan-2-ol
CID 66037682
3-ethyl-6-(oxolan-2-yl)hexan-3-amine
CID 65166782
4-ethyl-1-(oxolan-2-yl)octan-4-amine
CID 65170406
(2S)-2-(6-chlorohexyl)oxolane
CID 155932056
2-(5-chloro-4-methylheptyl)oxolane
CID 65165898
2-(3-chloro-2,2-dimethylpropyl)oxolane
CID 66059944
2-[4-[5-(oxolan-2-yl)pentan-2-ylsulfanyl]pentyl]oxolane
CID 54448834
2-[3-(chloromethyl)-4-methylpentyl]oxolane
CID 66033878
2-cyclopropyl-2-methyl-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine
CID 83159333
1-methoxy-3-methyl-6-(oxolan-2-yl)hexan-3-ol
CID 65161752

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane?
The IUPAC name of 2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane (CID 83152456) is 2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane.
What is the SMILES notation for 2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane?
The canonical SMILES for 2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane is CC(C)C(C)(CCl)CCCC1CCCO1.
What is the InChIKey of 2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane?
The InChIKey is KQQWNYHOQISNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClO/c1-11(2)13(3,10-14)8-4-6-12-7-5-9-15-12/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane?
2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane has a molecular weight of 232.79 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-4,5-dimethylhexyl]oxolane is sourced from PubChem (CID 83152456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).