octyl 4-formylcyclopenta-1,3-diene-1-carboxylate

C15H22O3 — CID 134989244

IUPACoctyl 4-formylcyclopenta-1,3-diene-1-carboxylate
SMILESCCCCCCCCOC(=O)C1=CC=C(C=O)C1
InChIInChI=1S/C15H22O3/c1-2-3-4-5-6-7-10-18-15(17)14-9-8-13(11-14)12-16/h8-9,12H,2-7,10-11H2,1H3
InChIKeyJOSIFASGIRICCO-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.35
Rot. Bonds9

About octyl 4-formylcyclopenta-1,3-diene-1-carboxylate

octyl 4-formylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 134989244) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is octyl 4-formylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameoctyl 4-formylcyclopenta-1,3-diene-1-carboxylate
PubChem CID134989244
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameoctyl 4-formylcyclopenta-1,3-diene-1-carboxylate
SMILESCCCCCCCCOC(=O)C1=CC=C(C=O)C1
InChIInChI=1S/C15H22O3/c1-2-3-4-5-6-7-10-18-15(17)14-9-8-13(11-14)12-16/h8-9,12H,2-7,10-11H2,1H3
InChIKeyJOSIFASGIRICCO-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 4-formylcyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of octyl 4-formylcyclopenta-1,3-diene-1-carboxylate (CID 134989244) is octyl 4-formylcyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for octyl 4-formylcyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for octyl 4-formylcyclopenta-1,3-diene-1-carboxylate is CCCCCCCCOC(=O)C1=CC=C(C=O)C1.
What is the InChIKey of octyl 4-formylcyclopenta-1,3-diene-1-carboxylate?
The InChIKey is JOSIFASGIRICCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-3-4-5-6-7-10-18-15(17)14-9-8-13(11-14)12-16/h8-9,12H,2-7,10-11H2,1H3.
What are the key properties of octyl 4-formylcyclopenta-1,3-diene-1-carboxylate?
octyl 4-formylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-formylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 134989244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).