dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C17H26O4 — CID 141186903

IUPACdipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1C(C(=O)OC(C)C)C2(C)C=CC1(C)C2
InChIInChI=1S/C17H26O4/c1-10(2)20-14(18)12-13(15(19)21-11(3)4)17(6)8-7-16(12,5)9-17/h7-8,10-13H,9H2,1-6H3
InChIKeyXTHVRSANARCXTG-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.11
Rot. Bonds4

About dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141186903) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141186903
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namedipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1C(C(=O)OC(C)C)C2(C)C=CC1(C)C2
InChIInChI=1S/C17H26O4/c1-10(2)20-14(18)12-13(15(19)21-11(3)4)17(6)8-7-16(12,5)9-17/h7-8,10-13H,9H2,1-6H3
InChIKeyXTHVRSANARCXTG-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141186903) is dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC(C)OC(=O)C1C(C(=O)OC(C)C)C2(C)C=CC1(C)C2.
What is the InChIKey of dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is XTHVRSANARCXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)20-14(18)12-13(15(19)21-11(3)4)17(6)8-7-16(12,5)9-17/h7-8,10-13H,9H2,1-6H3.
What are the key properties of dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141186903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).