ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate

C19H32O5 — CID 11809985

IUPACethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
SMILESCCOC(=O)C1CCCOC(=O)CCCCCCCCCCC1=O
InChIInChI=1S/C19H32O5/c1-2-23-19(22)16-12-11-15-24-18(21)14-10-8-6-4-3-5-7-9-13-17(16)20/h16H,2-15H2,1H3
InChIKeyKQKORQHTVILBGI-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.97
Rot. Bonds2

About ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate

ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate (PubChem CID 11809985) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
PubChem CID11809985
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Nameethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
SMILESCCOC(=O)C1CCCOC(=O)CCCCCCCCCCC1=O
InChIInChI=1S/C19H32O5/c1-2-23-19(22)16-12-11-15-24-18(21)14-10-8-6-4-3-5-7-9-13-17(16)20/h16H,2-15H2,1H3
InChIKeyKQKORQHTVILBGI-UHFFFAOYSA-N
XLogP3.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate
CID 132565709
(9Z)-cycloheptadec-9-en-1-one;ethyl (8Z)-17-oxocycloheptadec-8-ene-1-carboxylate
CID 159816590
hex-3-enyl 2-oxocyclopentadecane-1-carboxylate
CID 54362657
ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate
CID 154709014
CID 160859298
CID 160859298
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CID 158711278
1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
CID 134924838
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl (3R)-4-oxoazepane-3-carboxylate
CID 34178972
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CID 50923203
ethyl 4-oxoazepane-3-carboxylate;hydrochloride
CID 22386148

Frequently Asked Questions

What is the IUPAC name of ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate?
The IUPAC name of ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate (CID 11809985) is ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate.
What is the SMILES notation for ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate?
The canonical SMILES for ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate is CCOC(=O)C1CCCOC(=O)CCCCCCCCCCC1=O.
What is the InChIKey of ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate?
The InChIKey is KQKORQHTVILBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-2-23-19(22)16-12-11-15-24-18(21)14-10-8-6-4-3-5-7-9-13-17(16)20/h16H,2-15H2,1H3.
What are the key properties of ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate?
ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate has a molecular weight of 340.46 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate is sourced from PubChem (CID 11809985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).