diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate

C18H22O5 — CID 10087240

IUPACdiethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2c(c1)CCCCC2=O
InChIInChI=1S/C18H22O5/c1-3-22-17(20)16(18(21)23-4-2)13-9-10-14-12(11-13)7-5-6-8-15(14)19/h9-11,16H,3-8H2,1-2H3
InChIKeyXCYSPRXBICPIGC-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.81
Rot. Bonds5

About diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate

diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate (PubChem CID 10087240) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate
PubChem CID10087240
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namediethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2c(c1)CCCCC2=O
InChIInChI=1S/C18H22O5/c1-3-22-17(20)16(18(21)23-4-2)13-9-10-14-12(11-13)7-5-6-8-15(14)19/h9-11,16H,3-8H2,1-2H3
InChIKeyXCYSPRXBICPIGC-UHFFFAOYSA-N
XLogP2.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate?
The IUPAC name of diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate (CID 10087240) is diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc2c(c1)CCCCC2=O.
What is the InChIKey of diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate?
The InChIKey is XCYSPRXBICPIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-3-22-17(20)16(18(21)23-4-2)13-9-10-14-12(11-13)7-5-6-8-15(14)19/h9-11,16H,3-8H2,1-2H3.
What are the key properties of diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate?
diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate has a molecular weight of 318.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)propanedioate is sourced from PubChem (CID 10087240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).