2-prop-2-ynylidenepropanedial

C6H4O2 — CID 138392525

IUPAC2-prop-2-ynylidenepropanedial
SMILESC#CC=C(C=O)C=O
InChIInChI=1S/C6H4O2/c1-2-3-6(4-7)5-8/h1,3-5H
InChIKeyRLHGCIVWEZARLK-UHFFFAOYSA-N
MW108.10 g/mol
LogP-0.06
Rot. Bonds2

About 2-prop-2-ynylidenepropanedial

2-prop-2-ynylidenepropanedial (PubChem CID 138392525) has the molecular formula C6H4O2 and a molecular weight of 108.10 g/mol. Its IUPAC name is 2-prop-2-ynylidenepropanedial.

Molecular Properties

Compound Name2-prop-2-ynylidenepropanedial
PubChem CID138392525
Molecular FormulaC6H4O2
Molecular Weight108.10 g/mol
Exact Mass108.02
IUPAC Name2-prop-2-ynylidenepropanedial
SMILESC#CC=C(C=O)C=O
InChIInChI=1S/C6H4O2/c1-2-3-6(4-7)5-8/h1,3-5H
InChIKeyRLHGCIVWEZARLK-UHFFFAOYSA-N
XLogP-0.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 5-0.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylidenepropanedial?
The IUPAC name of 2-prop-2-ynylidenepropanedial (CID 138392525) is 2-prop-2-ynylidenepropanedial.
What is the SMILES notation for 2-prop-2-ynylidenepropanedial?
The canonical SMILES for 2-prop-2-ynylidenepropanedial is C#CC=C(C=O)C=O.
What is the InChIKey of 2-prop-2-ynylidenepropanedial?
The InChIKey is RLHGCIVWEZARLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2/c1-2-3-6(4-7)5-8/h1,3-5H.
What are the key properties of 2-prop-2-ynylidenepropanedial?
2-prop-2-ynylidenepropanedial has a molecular weight of 108.10 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylidenepropanedial is sourced from PubChem (CID 138392525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).