2-chloro-2-methylbutanal

C5H9ClO — CID 13199209

IUPAC2-chloro-2-methylbutanal
SMILESCCC(C)(Cl)C=O
InChIInChI=1S/C5H9ClO/c1-3-5(2,6)4-7/h4H,3H2,1-2H3
InChIKeyMXWKTIUMQXDJTD-UHFFFAOYSA-N
MW120.58 g/mol
LogP1.59
Rot. Bonds2

About 2-chloro-2-methylbutanal

2-chloro-2-methylbutanal (PubChem CID 13199209) has the molecular formula C5H9ClO and a molecular weight of 120.58 g/mol. Its IUPAC name is 2-chloro-2-methylbutanal.

Molecular Properties

Compound Name2-chloro-2-methylbutanal
PubChem CID13199209
Molecular FormulaC5H9ClO
Molecular Weight120.58 g/mol
Exact Mass120.03
IUPAC Name2-chloro-2-methylbutanal
SMILESCCC(C)(Cl)C=O
InChIInChI=1S/C5H9ClO/c1-3-5(2,6)4-7/h4H,3H2,1-2H3
InChIKeyMXWKTIUMQXDJTD-UHFFFAOYSA-N
XLogP1.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.58
LogP ≤ 51.59
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-chloro-2-methylbutanal?
The IUPAC name of 2-chloro-2-methylbutanal (CID 13199209) is 2-chloro-2-methylbutanal.
What is the SMILES notation for 2-chloro-2-methylbutanal?
The canonical SMILES for 2-chloro-2-methylbutanal is CCC(C)(Cl)C=O.
What is the InChIKey of 2-chloro-2-methylbutanal?
The InChIKey is MXWKTIUMQXDJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO/c1-3-5(2,6)4-7/h4H,3H2,1-2H3.
What are the key properties of 2-chloro-2-methylbutanal?
2-chloro-2-methylbutanal has a molecular weight of 120.58 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methylbutanal is sourced from PubChem (CID 13199209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).