(2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal

C9H15ClO — CID 131408574

IUPAC(2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal
SMILESC/C(Cl)=C(\C=O)CC(C)(C)C
InChIInChI=1S/C9H15ClO/c1-7(10)8(6-11)5-9(2,3)4/h6H,5H2,1-4H3/b8-7+
InChIKeyYIIMNYBSJNQNIR-BQYQJAHWSA-N
MW174.67 g/mol
LogP3.13
Rot. Bonds2

About (2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal

(2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal (PubChem CID 131408574) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is (2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal.

Molecular Properties

Compound Name(2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal
PubChem CID131408574
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name(2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal
SMILESC/C(Cl)=C(\C=O)CC(C)(C)C
InChIInChI=1S/C9H15ClO/c1-7(10)8(6-11)5-9(2,3)4/h6H,5H2,1-4H3/b8-7+
InChIKeyYIIMNYBSJNQNIR-BQYQJAHWSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal?
The IUPAC name of (2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal (CID 131408574) is (2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal.
What is the SMILES notation for (2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal?
The canonical SMILES for (2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal is C/C(Cl)=C(\C=O)CC(C)(C)C.
What is the InChIKey of (2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal?
The InChIKey is YIIMNYBSJNQNIR-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15ClO/c1-7(10)8(6-11)5-9(2,3)4/h6H,5H2,1-4H3/b8-7+.
What are the key properties of (2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal?
(2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal has a molecular weight of 174.67 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-chloroethylidene)-4,4-dimethylpentanal is sourced from PubChem (CID 131408574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).