2-(3-chloropropyl)-1,3-dioxepane

C8H15ClO2 — CID 14318108

IUPAC2-(3-chloropropyl)-1,3-dioxepane
SMILESClCCCC1OCCCCO1
InChIInChI=1S/C8H15ClO2/c9-5-3-4-8-10-6-1-2-7-11-8/h8H,1-7H2
InChIKeyBRGZIVIZZSYFAD-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.16
Rot. Bonds3

About 2-(3-chloropropyl)-1,3-dioxepane

2-(3-chloropropyl)-1,3-dioxepane (PubChem CID 14318108) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1,3-dioxepane.

Molecular Properties

Compound Name2-(3-chloropropyl)-1,3-dioxepane
PubChem CID14318108
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Name2-(3-chloropropyl)-1,3-dioxepane
SMILESClCCCC1OCCCCO1
InChIInChI=1S/C8H15ClO2/c9-5-3-4-8-10-6-1-2-7-11-8/h8H,1-7H2
InChIKeyBRGZIVIZZSYFAD-UHFFFAOYSA-N
XLogP2.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.16
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

2-(4-chlorobutyl)-1,3-dioxolane
CID 5163683
2-(3-chloropropyl)oxane
CID 23511686
3-chloropropanal;2-(3-chloropropyl)-1,3-dioxolane
CID 161036340
2-(35-chloropentatriaconta-11,23-dienyl)-1,3-dioxolane
CID 69493253
2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611
2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane
CID 68609176
(2S)-2-(6-chlorohexyl)oxolane
CID 155932056
5-(1,3-dioxan-2-yl)pentan-2-one
CID 174893387
2-(1,3-dioxan-2-yl)ethanethiol
CID 6326934
3-(1,3-dioxan-2-yl)-N-ethylpropan-1-amine
CID 142644869
[2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 55185740
6-(1,3-dioxan-2-yl)hexyl acetate
CID 13162578

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-1,3-dioxepane?
The IUPAC name of 2-(3-chloropropyl)-1,3-dioxepane (CID 14318108) is 2-(3-chloropropyl)-1,3-dioxepane.
What is the SMILES notation for 2-(3-chloropropyl)-1,3-dioxepane?
The canonical SMILES for 2-(3-chloropropyl)-1,3-dioxepane is ClCCCC1OCCCCO1.
What is the InChIKey of 2-(3-chloropropyl)-1,3-dioxepane?
The InChIKey is BRGZIVIZZSYFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c9-5-3-4-8-10-6-1-2-7-11-8/h8H,1-7H2.
What are the key properties of 2-(3-chloropropyl)-1,3-dioxepane?
2-(3-chloropropyl)-1,3-dioxepane has a molecular weight of 178.66 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1,3-dioxepane is sourced from PubChem (CID 14318108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).