diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate

C17H26O4 — CID 102571982

IUPACdiethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate
SMILESCCOC(=O)C(CC1=CCC2CC1C2(C)C)C(=O)OCC
InChIInChI=1S/C17H26O4/c1-5-20-15(18)13(16(19)21-6-2)9-11-7-8-12-10-14(11)17(12,3)4/h7,12-14H,5-6,8-10H2,1-4H3
InChIKeyIKDZUHQGNYEWHR-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.11
Rot. Bonds6

About diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate

diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate (PubChem CID 102571982) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate
PubChem CID102571982
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namediethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate
SMILESCCOC(=O)C(CC1=CCC2CC1C2(C)C)C(=O)OCC
InChIInChI=1S/C17H26O4/c1-5-20-15(18)13(16(19)21-6-2)9-11-7-8-12-10-14(11)17(12,3)4/h7,12-14H,5-6,8-10H2,1-4H3
InChIKeyIKDZUHQGNYEWHR-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diacarnoxide D
CID 16104924
Bicyclo(3.1.1)hept-2-ene-2-butanoic acid, 6,6-dimethyl-, methyl ester
CID 169992
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
Diethyl tricyclo[5.5.1.03,13]tridec-2-ene-6,6-dicarboxylate
CID 11415958
dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate
CID 14120755
Diethyl (cyclohex-2-en-1-yl)propanedioate
CID 237534
Diethyl 2-((1R,5S,6R)-6-cyano-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)malonate
CID 118283372
Myrtenyl dodecanoate
CID 91699573
(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl decanoate
CID 91699574
Ethyl 2-(3,5,5-trimethylcyclohex-2-en-1-yl)acetate
CID 164136294
Ethyl 2-(3,5,5-trimethylcyclohex-2-en-1-yl)propanoate
CID 177719961

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate (CID 102571982) is diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate is CCOC(=O)C(CC1=CCC2CC1C2(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate?
The InChIKey is IKDZUHQGNYEWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-20-15(18)13(16(19)21-6-2)9-11-7-8-12-10-14(11)17(12,3)4/h7,12-14H,5-6,8-10H2,1-4H3.
What are the key properties of diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate?
diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate has a molecular weight of 294.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanedioate is sourced from PubChem (CID 102571982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).