chloroform;1,6-dioxecane-2,5-dione

C9H13Cl3O4 — CID 174729760

IUPACchloroform;1,6-dioxecane-2,5-dione
SMILESClC(Cl)Cl.O=C1CCC(=O)OCCCCO1
InChIInChI=1S/C8H12O4.CHCl3/c9-7-3-4-8(10)12-6-2-1-5-11-7;2-1(3)4/h1-6H2;1H
InChIKeyMCOPJIGOVJJZOB-UHFFFAOYSA-N
MW291.56 g/mol
LogP2.63
Rot. Bonds

About chloroform;1,6-dioxecane-2,5-dione

chloroform;1,6-dioxecane-2,5-dione (PubChem CID 174729760) has the molecular formula C9H13Cl3O4 and a molecular weight of 291.56 g/mol. Its IUPAC name is chloroform;1,6-dioxecane-2,5-dione.

Molecular Properties

Compound Namechloroform;1,6-dioxecane-2,5-dione
PubChem CID174729760
Molecular FormulaC9H13Cl3O4
Molecular Weight291.56 g/mol
Exact Mass289.99
IUPAC Namechloroform;1,6-dioxecane-2,5-dione
SMILESClC(Cl)Cl.O=C1CCC(=O)OCCCCO1
InChIInChI=1S/C8H12O4.CHCl3/c9-7-3-4-8(10)12-6-2-1-5-11-7;2-1(3)4/h1-6H2;1H
InChIKeyMCOPJIGOVJJZOB-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.56
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,6-dioxecane-2,5-dione;1,4-dioxocane-5,8-dione
CID 174988163
1,6-dioxacyclohexacosane-2,5-dione
CID 121270960
1,6-dioxacyclohexadecane-2,5-dione
CID 22483454
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
diiminoazanium;1,6-dioxecane-2,5-dione
CID 175181810
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
(213C)oxolan-2-one
CID 175700736
oxolan-2-one;yttrium
CID 157257098
oxolan-2-one;silver
CID 175854718
bis(1,6-dioxacyclododecane-7,12-dione);1,4-dioxecane-5,10-dione;ethene
CID 159713832

Frequently Asked Questions

What is the IUPAC name of chloroform;1,6-dioxecane-2,5-dione?
The IUPAC name of chloroform;1,6-dioxecane-2,5-dione (CID 174729760) is chloroform;1,6-dioxecane-2,5-dione.
What is the SMILES notation for chloroform;1,6-dioxecane-2,5-dione?
The canonical SMILES for chloroform;1,6-dioxecane-2,5-dione is ClC(Cl)Cl.O=C1CCC(=O)OCCCCO1.
What is the InChIKey of chloroform;1,6-dioxecane-2,5-dione?
The InChIKey is MCOPJIGOVJJZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.CHCl3/c9-7-3-4-8(10)12-6-2-1-5-11-7;2-1(3)4/h1-6H2;1H.
What are the key properties of chloroform;1,6-dioxecane-2,5-dione?
chloroform;1,6-dioxecane-2,5-dione has a molecular weight of 291.56 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;1,6-dioxecane-2,5-dione is sourced from PubChem (CID 174729760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).