bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C21H34O4 — CID 141232359

IUPACbis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC1=C(C)C2CC1C(C(=O)OCC(C)(C)C)C2C(=O)OCC(C)(C)C
InChIInChI=1S/C21H34O4/c1-12-13(2)15-9-14(12)16(18(22)24-10-20(3,4)5)17(15)19(23)25-11-21(6,7)8/h14-17H,9-11H2,1-8H3
InChIKeyQRWFCVZISCQDEM-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.38
Rot. Bonds4

About bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141232359) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141232359
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namebis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC1=C(C)C2CC1C(C(=O)OCC(C)(C)C)C2C(=O)OCC(C)(C)C
InChIInChI=1S/C21H34O4/c1-12-13(2)15-9-14(12)16(18(22)24-10-20(3,4)5)17(15)19(23)25-11-21(6,7)8/h14-17H,9-11H2,1-8H3
InChIKeyQRWFCVZISCQDEM-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate
CID 139914231
2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate
CID 12039822
ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 66665430
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
2,2-dimethylpropyl acetate
CID 13552
(2S,4S)-4-amino-2-(2,2-dimethylpropoxycarbonyl)pyrrolidine-1-carboxylic acid
CID 170339024
2,2-dimethylpropyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 153493812
2,2-dimethylpropyl 2,2-dichloropropanoate
CID 90264258
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
2,2-dimethylpropyl carboniodidate
CID 71320370

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141232359) is bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC1=C(C)C2CC1C(C(=O)OCC(C)(C)C)C2C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is QRWFCVZISCQDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-12-13(2)15-9-14(12)16(18(22)24-10-20(3,4)5)17(15)19(23)25-11-21(6,7)8/h14-17H,9-11H2,1-8H3.
What are the key properties of bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 5,6-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141232359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).