5-chloro-2-ethylpentanal

C7H13ClO — CID 13118181

IUPAC5-chloro-2-ethylpentanal
SMILESCCC(C=O)CCCCl
InChIInChI=1S/C7H13ClO/c1-2-7(6-9)4-3-5-8/h6-7H,2-5H2,1H3
InChIKeyNGQQRRPIPBXQQI-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.23
Rot. Bonds5

About 5-chloro-2-ethylpentanal

5-chloro-2-ethylpentanal (PubChem CID 13118181) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 5-chloro-2-ethylpentanal.

Molecular Properties

Compound Name5-chloro-2-ethylpentanal
PubChem CID13118181
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name5-chloro-2-ethylpentanal
SMILESCCC(C=O)CCCCl
InChIInChI=1S/C7H13ClO/c1-2-7(6-9)4-3-5-8/h6-7H,2-5H2,1H3
InChIKeyNGQQRRPIPBXQQI-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-chloro-2-ethylpentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethylpentanal?
The IUPAC name of 5-chloro-2-ethylpentanal (CID 13118181) is 5-chloro-2-ethylpentanal.
What is the SMILES notation for 5-chloro-2-ethylpentanal?
The canonical SMILES for 5-chloro-2-ethylpentanal is CCC(C=O)CCCCl.
What is the InChIKey of 5-chloro-2-ethylpentanal?
The InChIKey is NGQQRRPIPBXQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-2-7(6-9)4-3-5-8/h6-7H,2-5H2,1H3.
What are the key properties of 5-chloro-2-ethylpentanal?
5-chloro-2-ethylpentanal has a molecular weight of 148.63 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethylpentanal is sourced from PubChem (CID 13118181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).