diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate

C19H26O4 — CID 102040384

IUPACdiethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC2=C(CCC3=C2CCC3)C1
InChIInChI=1S/C19H26O4/c1-3-22-17(20)19(18(21)23-4-2)11-10-16-14(12-19)9-8-13-6-5-7-15(13)16/h3-12H2,1-2H3
InChIKeyXLPKJOKHMNGTLP-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.85
Rot. Bonds4

About diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate

diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate (PubChem CID 102040384) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate
PubChem CID102040384
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namediethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC2=C(CCC3=C2CCC3)C1
InChIInChI=1S/C19H26O4/c1-3-22-17(20)19(18(21)23-4-2)11-10-16-14(12-19)9-8-13-6-5-7-15(13)16/h3-12H2,1-2H3
InChIKeyXLPKJOKHMNGTLP-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate?
The IUPAC name of diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate (CID 102040384) is diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate.
What is the SMILES notation for diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate?
The canonical SMILES for diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC2=C(CCC3=C2CCC3)C1.
What is the InChIKey of diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate?
The InChIKey is XLPKJOKHMNGTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-3-22-17(20)19(18(21)23-4-2)11-10-16-14(12-19)9-8-13-6-5-7-15(13)16/h3-12H2,1-2H3.
What are the key properties of diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate?
diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate is sourced from PubChem (CID 102040384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).