2,2-bis(prop-2-enyl)propanedial

C9H12O2 — CID 88516325

IUPAC2,2-bis(prop-2-enyl)propanedial
SMILESC=CCC(C=O)(C=O)CC=C
InChIInChI=1S/C9H12O2/c1-3-5-9(7-10,8-11)6-4-2/h3-4,7-8H,1-2,5-6H2
InChIKeyPQSRZWJQMJSGEC-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds6

About 2,2-bis(prop-2-enyl)propanedial

2,2-bis(prop-2-enyl)propanedial (PubChem CID 88516325) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2,2-bis(prop-2-enyl)propanedial.

Molecular Properties

Compound Name2,2-bis(prop-2-enyl)propanedial
PubChem CID88516325
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2,2-bis(prop-2-enyl)propanedial
SMILESC=CCC(C=O)(C=O)CC=C
InChIInChI=1S/C9H12O2/c1-3-5-9(7-10,8-11)6-4-2/h3-4,7-8H,1-2,5-6H2
InChIKeyPQSRZWJQMJSGEC-UHFFFAOYSA-N
XLogP1.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enyl)propanedial?
The IUPAC name of 2,2-bis(prop-2-enyl)propanedial (CID 88516325) is 2,2-bis(prop-2-enyl)propanedial.
What is the SMILES notation for 2,2-bis(prop-2-enyl)propanedial?
The canonical SMILES for 2,2-bis(prop-2-enyl)propanedial is C=CCC(C=O)(C=O)CC=C.
What is the InChIKey of 2,2-bis(prop-2-enyl)propanedial?
The InChIKey is PQSRZWJQMJSGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-5-9(7-10,8-11)6-4-2/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 2,2-bis(prop-2-enyl)propanedial?
2,2-bis(prop-2-enyl)propanedial has a molecular weight of 152.19 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enyl)propanedial is sourced from PubChem (CID 88516325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).