diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate

C19H30O7 — CID 100980818

IUPACdiethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCC1(C(=O)OCC)CCCCCC1=O)C(=O)OCC
InChIInChI=1S/C19H30O7/c1-4-24-16(21)14(17(22)25-5-2)11-13-19(18(23)26-6-3)12-9-7-8-10-15(19)20/h14H,4-13H2,1-3H3
InChIKeyLAEVYHDIHAUGLO-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.59
Rot. Bonds9

About diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate

diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate (PubChem CID 100980818) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
PubChem CID100980818
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Namediethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCC1(C(=O)OCC)CCCCCC1=O)C(=O)OCC
InChIInChI=1S/C19H30O7/c1-4-24-16(21)14(17(22)25-5-2)11-13-19(18(23)26-6-3)12-9-7-8-10-15(19)20/h14H,4-13H2,1-3H3
InChIKeyLAEVYHDIHAUGLO-UHFFFAOYSA-N
XLogP2.59
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate
CID 10495014
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
CID 101375354
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate (CID 100980818) is diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate is CCOC(=O)C(CCC1(C(=O)OCC)CCCCCC1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate?
The InChIKey is LAEVYHDIHAUGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7/c1-4-24-16(21)14(17(22)25-5-2)11-13-19(18(23)26-6-3)12-9-7-8-10-15(19)20/h14H,4-13H2,1-3H3.
What are the key properties of diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate?
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate has a molecular weight of 370.44 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate is sourced from PubChem (CID 100980818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).