diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate

C18H22O5 — CID 72672577

IUPACdiethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C=O)C1c1ccccc1
InChIInChI=1S/C18H22O5/c1-3-22-16(20)18(17(21)23-4-2)11-10-14(12-19)15(18)13-8-6-5-7-9-13/h5-9,12,14-15H,3-4,10-11H2,1-2H3
InChIKeyPWPKDXRLDAQYNJ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.49
Rot. Bonds6

About diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate

diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate (PubChem CID 72672577) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
PubChem CID72672577
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namediethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C=O)C1c1ccccc1
InChIInChI=1S/C18H22O5/c1-3-22-16(20)18(17(21)23-4-2)11-10-14(12-19)15(18)13-8-6-5-7-9-13/h5-9,12,14-15H,3-4,10-11H2,1-2H3
InChIKeyPWPKDXRLDAQYNJ-UHFFFAOYSA-N
XLogP2.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202223
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate
CID 11349630
ethyl 1-ethenyl-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 170387940
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
CID 23262710
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate
CID 105401874

Frequently Asked Questions

What is the IUPAC name of diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate (CID 72672577) is diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(C=O)C1c1ccccc1.
What is the InChIKey of diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate?
The InChIKey is PWPKDXRLDAQYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-3-22-16(20)18(17(21)23-4-2)11-10-14(12-19)15(18)13-8-6-5-7-9-13/h5-9,12,14-15H,3-4,10-11H2,1-2H3.
What are the key properties of diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate?
diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 72672577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).