2-(2-chloroethyl)pentanal

C7H13ClO — CID 175205251

IUPAC2-(2-chloroethyl)pentanal
SMILESCCCC(C=O)CCCl
InChIInChI=1S/C7H13ClO/c1-2-3-7(6-9)4-5-8/h6-7H,2-5H2,1H3
InChIKeyNZXRRAHXUUCBFB-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.23
Rot. Bonds5

About 2-(2-chloroethyl)pentanal

2-(2-chloroethyl)pentanal (PubChem CID 175205251) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 2-(2-chloroethyl)pentanal.

Molecular Properties

Compound Name2-(2-chloroethyl)pentanal
PubChem CID175205251
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name2-(2-chloroethyl)pentanal
SMILESCCCC(C=O)CCCl
InChIInChI=1S/C7H13ClO/c1-2-3-7(6-9)4-5-8/h6-7H,2-5H2,1H3
InChIKeyNZXRRAHXUUCBFB-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)pentanal?
The IUPAC name of 2-(2-chloroethyl)pentanal (CID 175205251) is 2-(2-chloroethyl)pentanal.
What is the SMILES notation for 2-(2-chloroethyl)pentanal?
The canonical SMILES for 2-(2-chloroethyl)pentanal is CCCC(C=O)CCCl.
What is the InChIKey of 2-(2-chloroethyl)pentanal?
The InChIKey is NZXRRAHXUUCBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-2-3-7(6-9)4-5-8/h6-7H,2-5H2,1H3.
What are the key properties of 2-(2-chloroethyl)pentanal?
2-(2-chloroethyl)pentanal 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 2-(2-chloroethyl)pentanal is sourced from PubChem (CID 175205251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).