(2-formyl-4-octanoylphenyl) cyclopentanecarboxylate

C21H28O4 — CID 87349545

IUPAC(2-formyl-4-octanoylphenyl) cyclopentanecarboxylate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)C2CCCC2)c(C=O)c1
InChIInChI=1S/C21H28O4/c1-2-3-4-5-6-11-19(23)17-12-13-20(18(14-17)15-22)25-21(24)16-9-7-8-10-16/h12-16H,2-11H2,1H3
InChIKeyQXTPRHZTHQUBCI-UHFFFAOYSA-N
MW344.45 g/mol
LogP5.14
Rot. Bonds10

About (2-formyl-4-octanoylphenyl) cyclopentanecarboxylate

(2-formyl-4-octanoylphenyl) cyclopentanecarboxylate (PubChem CID 87349545) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2-formyl-4-octanoylphenyl) cyclopentanecarboxylate.

Molecular Properties

Compound Name(2-formyl-4-octanoylphenyl) cyclopentanecarboxylate
PubChem CID87349545
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(2-formyl-4-octanoylphenyl) cyclopentanecarboxylate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)C2CCCC2)c(C=O)c1
InChIInChI=1S/C21H28O4/c1-2-3-4-5-6-11-19(23)17-12-13-20(18(14-17)15-22)25-21(24)16-9-7-8-10-16/h12-16H,2-11H2,1H3
InChIKeyQXTPRHZTHQUBCI-UHFFFAOYSA-N
XLogP5.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-formyl-4-octanoylphenyl) cyclopentanecarboxylate?
The IUPAC name of (2-formyl-4-octanoylphenyl) cyclopentanecarboxylate (CID 87349545) is (2-formyl-4-octanoylphenyl) cyclopentanecarboxylate.
What is the SMILES notation for (2-formyl-4-octanoylphenyl) cyclopentanecarboxylate?
The canonical SMILES for (2-formyl-4-octanoylphenyl) cyclopentanecarboxylate is CCCCCCCC(=O)c1ccc(OC(=O)C2CCCC2)c(C=O)c1.
What is the InChIKey of (2-formyl-4-octanoylphenyl) cyclopentanecarboxylate?
The InChIKey is QXTPRHZTHQUBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-2-3-4-5-6-11-19(23)17-12-13-20(18(14-17)15-22)25-21(24)16-9-7-8-10-16/h12-16H,2-11H2,1H3.
What are the key properties of (2-formyl-4-octanoylphenyl) cyclopentanecarboxylate?
(2-formyl-4-octanoylphenyl) cyclopentanecarboxylate has a molecular weight of 344.45 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-octanoylphenyl) cyclopentanecarboxylate is sourced from PubChem (CID 87349545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).