2-propan-2-ylidenepropanedial

C6H8O2 — CID 11251980

IUPAC2-propan-2-ylidenepropanedial
SMILESCC(C)=C(C=O)C=O
InChIInChI=1S/C6H8O2/c1-5(2)6(3-7)4-8/h3-4H,1-2H3
InChIKeyHOFQPAVVKDGWQV-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.72
Rot. Bonds2

About 2-propan-2-ylidenepropanedial

2-propan-2-ylidenepropanedial (PubChem CID 11251980) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-propan-2-ylidenepropanedial.

Molecular Properties

Compound Name2-propan-2-ylidenepropanedial
PubChem CID11251980
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-propan-2-ylidenepropanedial
SMILESCC(C)=C(C=O)C=O
InChIInChI=1S/C6H8O2/c1-5(2)6(3-7)4-8/h3-4H,1-2H3
InChIKeyHOFQPAVVKDGWQV-UHFFFAOYSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.72
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylidenepropanedial?
The IUPAC name of 2-propan-2-ylidenepropanedial (CID 11251980) is 2-propan-2-ylidenepropanedial.
What is the SMILES notation for 2-propan-2-ylidenepropanedial?
The canonical SMILES for 2-propan-2-ylidenepropanedial is CC(C)=C(C=O)C=O.
What is the InChIKey of 2-propan-2-ylidenepropanedial?
The InChIKey is HOFQPAVVKDGWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5(2)6(3-7)4-8/h3-4H,1-2H3.
What are the key properties of 2-propan-2-ylidenepropanedial?
2-propan-2-ylidenepropanedial has a molecular weight of 112.13 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylidenepropanedial is sourced from PubChem (CID 11251980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).