2-chloro-2-(chloromethyl)pentanal

C6H10Cl2O — CID 13096302

IUPAC2-chloro-2-(chloromethyl)pentanal
SMILESCCCC(Cl)(C=O)CCl
InChIInChI=1S/C6H10Cl2O/c1-2-3-6(8,4-7)5-9/h5H,2-4H2,1H3
InChIKeySXAUEPSDHKBBTI-UHFFFAOYSA-N
MW169.05 g/mol
LogP2.20
Rot. Bonds4

About 2-chloro-2-(chloromethyl)pentanal

2-chloro-2-(chloromethyl)pentanal (PubChem CID 13096302) has the molecular formula C6H10Cl2O and a molecular weight of 169.05 g/mol. Its IUPAC name is 2-chloro-2-(chloromethyl)pentanal.

Molecular Properties

Compound Name2-chloro-2-(chloromethyl)pentanal
PubChem CID13096302
Molecular FormulaC6H10Cl2O
Molecular Weight169.05 g/mol
Exact Mass168.01
IUPAC Name2-chloro-2-(chloromethyl)pentanal
SMILESCCCC(Cl)(C=O)CCl
InChIInChI=1S/C6H10Cl2O/c1-2-3-6(8,4-7)5-9/h5H,2-4H2,1H3
InChIKeySXAUEPSDHKBBTI-UHFFFAOYSA-N
XLogP2.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.05
LogP ≤ 52.20
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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Related Compounds

5-Chloro-2,2-dimethylpentanal
CID 14249008
2-Chloropentanal
CID 12592664
5-Chloro-2-methylpentanal
CID 15930258
(2R)-2-chloropentanal
CID 23729523
2,3-Dichloro-2-ethyl-4-methylpentanal
CID 227564
Hexanal, 2,3-dichloro-2-ethyl-
CID 10176538
2,3-Dichloro-2-methylpentanal
CID 12586422
2-Chloro-2-methylpentanal
CID 14788463
2,2,3-Trichloropentanal
CID 20543863
2-Chloro-3-methylpentanal
CID 21496412
2-Chloro-2-(1-chlorocyclopropyl)acetaldehyde
CID 21691454
2-Chloro-4-methylpentanal
CID 53643194

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(chloromethyl)pentanal?
The IUPAC name of 2-chloro-2-(chloromethyl)pentanal (CID 13096302) is 2-chloro-2-(chloromethyl)pentanal.
What is the SMILES notation for 2-chloro-2-(chloromethyl)pentanal?
The canonical SMILES for 2-chloro-2-(chloromethyl)pentanal is CCCC(Cl)(C=O)CCl.
What is the InChIKey of 2-chloro-2-(chloromethyl)pentanal?
The InChIKey is SXAUEPSDHKBBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O/c1-2-3-6(8,4-7)5-9/h5H,2-4H2,1H3.
What are the key properties of 2-chloro-2-(chloromethyl)pentanal?
2-chloro-2-(chloromethyl)pentanal has a molecular weight of 169.05 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(chloromethyl)pentanal is sourced from PubChem (CID 13096302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).