2-methylidenepentanedial

C6H8O2 — CID 14904314

IUPAC2-methylidenepentanedial
SMILESC=C(C=O)CCC=O
InChIInChI=1S/C6H8O2/c1-6(5-8)3-2-4-7/h4-5H,1-3H2
InChIKeyYIQXWRQFRJCVEV-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.72
Rot. Bonds4

About 2-methylidenepentanedial

2-methylidenepentanedial (PubChem CID 14904314) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-methylidenepentanedial.

Molecular Properties

Compound Name2-methylidenepentanedial
PubChem CID14904314
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-methylidenepentanedial
SMILESC=C(C=O)CCC=O
InChIInChI=1S/C6H8O2/c1-6(5-8)3-2-4-7/h4-5H,1-3H2
InChIKeyYIQXWRQFRJCVEV-UHFFFAOYSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenepentanedial?
The IUPAC name of 2-methylidenepentanedial (CID 14904314) is 2-methylidenepentanedial.
What is the SMILES notation for 2-methylidenepentanedial?
The canonical SMILES for 2-methylidenepentanedial is C=C(C=O)CCC=O.
What is the InChIKey of 2-methylidenepentanedial?
The InChIKey is YIQXWRQFRJCVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-6(5-8)3-2-4-7/h4-5H,1-3H2.
What are the key properties of 2-methylidenepentanedial?
2-methylidenepentanedial has a molecular weight of 112.13 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepentanedial is sourced from PubChem (CID 14904314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).