dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C17H26O4 — CID 123462812

IUPACdipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCCCOC(=O)C1=C(C(=O)OCCC)C2CCC1C2(C)C
InChIInChI=1S/C17H26O4/c1-5-9-20-15(18)13-11-7-8-12(17(11,3)4)14(13)16(19)21-10-6-2/h11-12H,5-10H2,1-4H3
InChIKeyTUKFAXLPUYXBSP-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.26
Rot. Bonds6

About dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 123462812) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID123462812
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namedipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCCCOC(=O)C1=C(C(=O)OCCC)C2CCC1C2(C)C
InChIInChI=1S/C17H26O4/c1-5-9-20-15(18)13-11-7-8-12(17(11,3)4)14(13)16(19)21-10-6-2/h11-12H,5-10H2,1-4H3
InChIKeyTUKFAXLPUYXBSP-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 123462812) is dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is CCCOC(=O)C1=C(C(=O)OCCC)C2CCC1C2(C)C.
What is the InChIKey of dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is TUKFAXLPUYXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-9-20-15(18)13-11-7-8-12(17(11,3)4)14(13)16(19)21-10-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 123462812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).