3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde

C12H11ClO3 — CID 79642756

IUPAC3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde
SMILESO=Cc1ccc(OC2CCC(=O)C2)c(Cl)c1
InChIInChI=1S/C12H11ClO3/c13-11-5-8(7-14)1-4-12(11)16-10-3-2-9(15)6-10/h1,4-5,7,10H,2-3,6H2
InChIKeyWYVDWUBFEJNVKQ-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.65
Rot. Bonds3

About 3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde

3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde (PubChem CID 79642756) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde
PubChem CID79642756
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde
SMILESO=Cc1ccc(OC2CCC(=O)C2)c(Cl)c1
InChIInChI=1S/C12H11ClO3/c13-11-5-8(7-14)1-4-12(11)16-10-3-2-9(15)6-10/h1,4-5,7,10H,2-3,6H2
InChIKeyWYVDWUBFEJNVKQ-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde?
The IUPAC name of 3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde (CID 79642756) is 3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde.
What is the SMILES notation for 3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde?
The canonical SMILES for 3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde is O=Cc1ccc(OC2CCC(=O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde?
The InChIKey is WYVDWUBFEJNVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c13-11-5-8(7-14)1-4-12(11)16-10-3-2-9(15)6-10/h1,4-5,7,10H,2-3,6H2.
What are the key properties of 3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde?
3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde has a molecular weight of 238.67 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-oxocyclopentyl)oxybenzaldehyde is sourced from PubChem (CID 79642756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).