dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C23H38O4 — CID 141232402

IUPACdimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(C(C)C)CC1(C(C)C)C(C(C)C)=C2C(C)C
InChIInChI=1S/C23H38O4/c1-12(2)16-17(13(3)4)23(15(7)8)11-22(16,14(5)6)18(20(24)26-9)19(23)21(25)27-10/h12-15,18-19H,11H2,1-10H3
InChIKeyHREQZGFTMFTJCS-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.88
Rot. Bonds6

About dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141232402) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141232402
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namedimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(C(C)C)CC1(C(C)C)C(C(C)C)=C2C(C)C
InChIInChI=1S/C23H38O4/c1-12(2)16-17(13(3)4)23(15(7)8)11-22(16,14(5)6)18(20(24)26-9)19(23)21(25)27-10/h12-15,18-19H,11H2,1-10H3
InChIKeyHREQZGFTMFTJCS-UHFFFAOYSA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141232402) is dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C(C(=O)OC)C2(C(C)C)CC1(C(C)C)C(C(C)C)=C2C(C)C.
What is the InChIKey of dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is HREQZGFTMFTJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-12(2)16-17(13(3)4)23(15(7)8)11-22(16,14(5)6)18(20(24)26-9)19(23)21(25)27-10/h12-15,18-19H,11H2,1-10H3.
What are the key properties of dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 378.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141232402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).