ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate

C18H31NO4 — CID 132565709

IUPACethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate
SMILESCCOC(=O)C1CCCCCCCCCCC(=O)NCCC1=O
InChIInChI=1S/C18H31NO4/c1-2-23-18(22)15-11-9-7-5-3-4-6-8-10-12-17(21)19-14-13-16(15)20/h15H,2-14H2,1H3,(H,19,21)
InChIKeyYNTRFLSRRFEBAE-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.16
Rot. Bonds2

About ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate

ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate (PubChem CID 132565709) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate
PubChem CID132565709
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nameethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate
SMILESCCOC(=O)C1CCCCCCCCCCC(=O)NCCC1=O
InChIInChI=1S/C18H31NO4/c1-2-23-18(22)15-11-9-7-5-3-4-6-8-10-12-17(21)19-14-13-16(15)20/h15H,2-14H2,1H3,(H,19,21)
InChIKeyYNTRFLSRRFEBAE-UHFFFAOYSA-N
XLogP3.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (3R)-4-oxoazepane-3-carboxylate
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CID 160859298
CID 160859298
ethyl 4-oxoazepane-3-carboxylate;hydrochloride
CID 22386148
1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
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ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
hex-3-enyl 2-oxocyclopentadecane-1-carboxylate
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ethyl 2,4-dioxocyclohexane-1-carboxylate
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ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688

Frequently Asked Questions

What is the IUPAC name of ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate?
The IUPAC name of ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate (CID 132565709) is ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate.
What is the SMILES notation for ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate?
The canonical SMILES for ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate is CCOC(=O)C1CCCCCCCCCCC(=O)NCCC1=O.
What is the InChIKey of ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate?
The InChIKey is YNTRFLSRRFEBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-23-18(22)15-11-9-7-5-3-4-6-8-10-12-17(21)19-14-13-16(15)20/h15H,2-14H2,1H3,(H,19,21).
What are the key properties of ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate?
ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate is sourced from PubChem (CID 132565709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).