diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate

C18H28O5 — CID 23392798

IUPACdiethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)C(C)C1=CC2CC1C(C)C2C
InChIInChI=1S/C18H28O5/c1-6-22-16(19)18(21,17(20)23-7-2)12(5)15-9-13-8-14(15)11(4)10(13)3/h9-14,21H,6-8H2,1-5H3
InChIKeyJNEZYXLNTJYQMV-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.33
Rot. Bonds6

About diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate

diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate (PubChem CID 23392798) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate
PubChem CID23392798
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namediethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)C(C)C1=CC2CC1C(C)C2C
InChIInChI=1S/C18H28O5/c1-6-22-16(19)18(21,17(20)23-7-2)12(5)15-9-13-8-14(15)11(4)10(13)3/h9-14,21H,6-8H2,1-5H3
InChIKeyJNEZYXLNTJYQMV-UHFFFAOYSA-N
XLogP2.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aR,6aR,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6-methyl-9-methylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
CID 162974248
3-(1-Carboxy-2-ethoxy-1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18509352
Ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate
CID 21348826
Tert-butyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate
CID 21348827
3-Acetyloxy-5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoic acid
CID 22456947
3-[4-(2-Bicyclo[2.2.1]hept-5-enyl)-2-methyl-4-oxobutan-2-yl]oxy-3-oxopropanoic acid
CID 22616792
3-Acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
CID 22620606
methyl 7-[(1R,2R,5R)-2-acetyloxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2,3-dihydroxy-2-methylheptanoate
CID 22800700
methyl 2,3-dihydroxy-2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]heptanoate
CID 22800707
3,3-dihydroxy-2-methoxy-2-methyl-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid
CID 53797764
3-(3-Ethoxy-3-oxopropanoyl)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 53991557
Methyl 3-(2-bicyclo[2.2.1]hept-2-enyl)-2-hydroxypropanoate
CID 54557144

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate?
The IUPAC name of diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate (CID 23392798) is diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate.
What is the SMILES notation for diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate?
The canonical SMILES for diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate is CCOC(=O)C(O)(C(=O)OCC)C(C)C1=CC2CC1C(C)C2C.
What is the InChIKey of diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate?
The InChIKey is JNEZYXLNTJYQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-6-22-16(19)18(21,17(20)23-7-2)12(5)15-9-13-8-14(15)11(4)10(13)3/h9-14,21H,6-8H2,1-5H3.
What are the key properties of diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate?
diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate has a molecular weight of 324.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(5,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-hydroxypropanedioate is sourced from PubChem (CID 23392798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).