ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate

C18H30O4 — CID 71394059

IUPACethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCCCCCCCCC1CC(=O)CC(=O)C1C(=O)OCC
InChIInChI=1S/C18H30O4/c1-3-5-6-7-8-9-10-11-14-12-15(19)13-16(20)17(14)18(21)22-4-2/h14,17H,3-13H2,1-2H3
InChIKeyHBTFLELDYFBBGX-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.85
Rot. Bonds10

About ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate

ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 71394059) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID71394059
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nameethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCCCCCCCCC1CC(=O)CC(=O)C1C(=O)OCC
InChIInChI=1S/C18H30O4/c1-3-5-6-7-8-9-10-11-14-12-15(19)13-16(20)17(14)18(21)22-4-2/h14,17H,3-13H2,1-2H3
InChIKeyHBTFLELDYFBBGX-UHFFFAOYSA-N
XLogP3.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19367742
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5-tridecylcyclohexane-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate (CID 71394059) is ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate is CCCCCCCCCC1CC(=O)CC(=O)C1C(=O)OCC.
What is the InChIKey of ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is HBTFLELDYFBBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-3-5-6-7-8-9-10-11-14-12-15(19)13-16(20)17(14)18(21)22-4-2/h14,17H,3-13H2,1-2H3.
What are the key properties of ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate?
ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 71394059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).