2-(chloromethyl)-2-methyl-1,3-dioxepane

C7H13ClO2 — CID 55303029

IUPAC2-(chloromethyl)-2-methyl-1,3-dioxepane
SMILESCC1(CCl)OCCCCO1
InChIInChI=1S/C7H13ClO2/c1-7(6-8)9-4-2-3-5-10-7/h2-6H2,1H3
InChIKeyADWGEVWLGZSSHG-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.77
Rot. Bonds1

About 2-(chloromethyl)-2-methyl-1,3-dioxepane

2-(chloromethyl)-2-methyl-1,3-dioxepane (PubChem CID 55303029) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 2-(chloromethyl)-2-methyl-1,3-dioxepane.

Molecular Properties

Compound Name2-(chloromethyl)-2-methyl-1,3-dioxepane
PubChem CID55303029
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name2-(chloromethyl)-2-methyl-1,3-dioxepane
SMILESCC1(CCl)OCCCCO1
InChIInChI=1S/C7H13ClO2/c1-7(6-8)9-4-2-3-5-10-7/h2-6H2,1H3
InChIKeyADWGEVWLGZSSHG-UHFFFAOYSA-N
XLogP1.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane
CID 55303360
2-(4-chlorobutyl)-2-methyl-1,3-dioxolane
CID 10965102
2-(chloromethyl)-2-cyclohexyloxane
CID 126987668
(2S)-2-(chloromethyl)-2-methyloxirane
CID 7164677
(4R,6S)-2-(chloromethyl)-2,4,6-trimethyl-1,3-dioxane
CID 102351638
lithium 2-ethyl-2-methyl-1,3-dioxolane
CID 135050321
N-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclohexanamine
CID 131153771
ethene;2-ethoxy-2-methyloxane
CID 162017972
[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]methanol
CID 71445983
(2R)-2-methyloxane-2-thiol
CID 177047771
2,2-dimethyloxane;methanamine
CID 144836185
(2S)-1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-amine
CID 130723566

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-methyl-1,3-dioxepane?
The IUPAC name of 2-(chloromethyl)-2-methyl-1,3-dioxepane (CID 55303029) is 2-(chloromethyl)-2-methyl-1,3-dioxepane.
What is the SMILES notation for 2-(chloromethyl)-2-methyl-1,3-dioxepane?
The canonical SMILES for 2-(chloromethyl)-2-methyl-1,3-dioxepane is CC1(CCl)OCCCCO1.
What is the InChIKey of 2-(chloromethyl)-2-methyl-1,3-dioxepane?
The InChIKey is ADWGEVWLGZSSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-7(6-8)9-4-2-3-5-10-7/h2-6H2,1H3.
What are the key properties of 2-(chloromethyl)-2-methyl-1,3-dioxepane?
2-(chloromethyl)-2-methyl-1,3-dioxepane has a molecular weight of 164.63 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-methyl-1,3-dioxepane is sourced from PubChem (CID 55303029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).