bis(prop-2-enal);hydrate

C6H10O3 — CID 18686470

IUPACbis(prop-2-enal);hydrate
SMILESC=CC=O.C=CC=O.O
InChIInChI=1S/2C3H4O.H2O/c2*1-2-3-4;/h2*2-3H,1H2;1H2
InChIKeyYMTYMEQCPJJHKH-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.08
Rot. Bonds2

About bis(prop-2-enal);hydrate

bis(prop-2-enal);hydrate (PubChem CID 18686470) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is bis(prop-2-enal);hydrate.

Molecular Properties

Compound Namebis(prop-2-enal);hydrate
PubChem CID18686470
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Namebis(prop-2-enal);hydrate
SMILESC=CC=O.C=CC=O.O
InChIInChI=1S/2C3H4O.H2O/c2*1-2-3-4;/h2*2-3H,1H2;1H2
InChIKeyYMTYMEQCPJJHKH-UHFFFAOYSA-N
XLogP-0.08
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.08
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 bis(prop-2-enal);hydrate?
The IUPAC name of bis(prop-2-enal);hydrate (CID 18686470) is bis(prop-2-enal);hydrate.
What is the SMILES notation for bis(prop-2-enal);hydrate?
The canonical SMILES for bis(prop-2-enal);hydrate is C=CC=O.C=CC=O.O.
What is the InChIKey of bis(prop-2-enal);hydrate?
The InChIKey is YMTYMEQCPJJHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H4O.H2O/c2*1-2-3-4;/h2*2-3H,1H2;1H2.
What are the key properties of bis(prop-2-enal);hydrate?
bis(prop-2-enal);hydrate has a molecular weight of 130.14 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enal);hydrate is sourced from PubChem (CID 18686470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).