5-chloro-2,2-dimethylpentanal

C7H13ClO — CID 14249008

IUPAC5-chloro-2,2-dimethylpentanal
SMILESCC(C)(C=O)CCCCl
InChIInChI=1S/C7H13ClO/c1-7(2,6-9)4-3-5-8/h6H,3-5H2,1-2H3
InChIKeyDALTVGIAKNGMFF-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.23
Rot. Bonds4

About 5-chloro-2,2-dimethylpentanal

5-chloro-2,2-dimethylpentanal (PubChem CID 14249008) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 5-chloro-2,2-dimethylpentanal.

Molecular Properties

Compound Name5-chloro-2,2-dimethylpentanal
PubChem CID14249008
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name5-chloro-2,2-dimethylpentanal
SMILESCC(C)(C=O)CCCCl
InChIInChI=1S/C7H13ClO/c1-7(2,6-9)4-3-5-8/h6H,3-5H2,1-2H3
InChIKeyDALTVGIAKNGMFF-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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 5-chloro-2,2-dimethylpentanal?
The IUPAC name of 5-chloro-2,2-dimethylpentanal (CID 14249008) is 5-chloro-2,2-dimethylpentanal.
What is the SMILES notation for 5-chloro-2,2-dimethylpentanal?
The canonical SMILES for 5-chloro-2,2-dimethylpentanal is CC(C)(C=O)CCCCl.
What is the InChIKey of 5-chloro-2,2-dimethylpentanal?
The InChIKey is DALTVGIAKNGMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-7(2,6-9)4-3-5-8/h6H,3-5H2,1-2H3.
What are the key properties of 5-chloro-2,2-dimethylpentanal?
5-chloro-2,2-dimethylpentanal has a molecular weight of 148.63 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2-dimethylpentanal is sourced from PubChem (CID 14249008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).