2-butan-2-yl-2-ethylpropanedial

C9H16O2 — CID 173414465

IUPAC2-butan-2-yl-2-ethylpropanedial
SMILESCCC(C)C(C=O)(C=O)CC
InChIInChI=1S/C9H16O2/c1-4-8(3)9(5-2,6-10)7-11/h6-8H,4-5H2,1-3H3
InChIKeyJWFCHHGOQXKRLW-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.83
Rot. Bonds5

About 2-butan-2-yl-2-ethylpropanedial

2-butan-2-yl-2-ethylpropanedial (PubChem CID 173414465) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-butan-2-yl-2-ethylpropanedial.

Molecular Properties

Compound Name2-butan-2-yl-2-ethylpropanedial
PubChem CID173414465
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-butan-2-yl-2-ethylpropanedial
SMILESCCC(C)C(C=O)(C=O)CC
InChIInChI=1S/C9H16O2/c1-4-8(3)9(5-2,6-10)7-11/h6-8H,4-5H2,1-3H3
InChIKeyJWFCHHGOQXKRLW-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-2-ethylpropanedial?
The IUPAC name of 2-butan-2-yl-2-ethylpropanedial (CID 173414465) is 2-butan-2-yl-2-ethylpropanedial.
What is the SMILES notation for 2-butan-2-yl-2-ethylpropanedial?
The canonical SMILES for 2-butan-2-yl-2-ethylpropanedial is CCC(C)C(C=O)(C=O)CC.
What is the InChIKey of 2-butan-2-yl-2-ethylpropanedial?
The InChIKey is JWFCHHGOQXKRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-8(3)9(5-2,6-10)7-11/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-butan-2-yl-2-ethylpropanedial?
2-butan-2-yl-2-ethylpropanedial has a molecular weight of 156.22 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-2-ethylpropanedial is sourced from PubChem (CID 173414465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).