1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate

C11H18O7 — CID 174534052

IUPAC1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate
SMILESCCOC(=O)O.O=C1CC(=O)OCCCCCO1
InChIInChI=1S/C8H12O4.C3H6O3/c9-7-6-8(10)12-5-3-1-2-4-11-7;1-2-6-3(4)5/h1-6H2;2H2,1H3,(H,4,5)
InChIKeySDBYFSJENRKAKJ-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.35
Rot. Bonds1

About 1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate

1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate (PubChem CID 174534052) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate.

Molecular Properties

Compound Name1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate
PubChem CID174534052
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate
SMILESCCOC(=O)O.O=C1CC(=O)OCCCCCO1
InChIInChI=1S/C8H12O4.C3H6O3/c9-7-6-8(10)12-5-3-1-2-4-11-7;1-2-6-3(4)5/h1-6H2;2H2,1H3,(H,4,5)
InChIKeySDBYFSJENRKAKJ-UHFFFAOYSA-N
XLogP1.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,5-dioxecane-2,4-dione
CID 11708136
1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone
CID 102188033
1,3-dioxonan-2-one;ethyl carbamate;urea
CID 155436579
ethyl hydrogen carbonate;sulfane
CID 174718172
CID 131876272
CID 131876272
butanedioic acid;oxepan-2-one
CID 70165852
ethyl hydrogen carbonate;piperidine
CID 160926874
ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
CID 11809985
diethyl benzene-1,2-dicarboxylate;oxolan-2-one
CID 161111300
2-hydroxyacetic acid;oxepan-2-one
CID 118290388
N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one
CID 174892658
N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one
CID 175233705

Frequently Asked Questions

What is the IUPAC name of 1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate?
The IUPAC name of 1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate (CID 174534052) is 1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate.
What is the SMILES notation for 1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate?
The canonical SMILES for 1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate is CCOC(=O)O.O=C1CC(=O)OCCCCCO1.
What is the InChIKey of 1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate?
The InChIKey is SDBYFSJENRKAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C3H6O3/c9-7-6-8(10)12-5-3-1-2-4-11-7;1-2-6-3(4)5/h1-6H2;2H2,1H3,(H,4,5).
What are the key properties of 1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate?
1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate has a molecular weight of 262.26 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dioxecane-2,4-dione;ethyl hydrogen carbonate is sourced from PubChem (CID 174534052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).