2,4-bis(methoxymethyl)penta-1,4-dien-3-one

C9H14O3 — CID 14793146

IUPAC2,4-bis(methoxymethyl)penta-1,4-dien-3-one
SMILESC=C(COC)C(=O)C(=C)COC
InChIInChI=1S/C9H14O3/c1-7(5-11-3)9(10)8(2)6-12-4/h1-2,5-6H2,3-4H3
InChIKeyQDKQCERQFUXVSR-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.96
Rot. Bonds6

About 2,4-bis(methoxymethyl)penta-1,4-dien-3-one

2,4-bis(methoxymethyl)penta-1,4-dien-3-one (PubChem CID 14793146) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2,4-bis(methoxymethyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name2,4-bis(methoxymethyl)penta-1,4-dien-3-one
PubChem CID14793146
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2,4-bis(methoxymethyl)penta-1,4-dien-3-one
SMILESC=C(COC)C(=O)C(=C)COC
InChIInChI=1S/C9H14O3/c1-7(5-11-3)9(10)8(2)6-12-4/h1-2,5-6H2,3-4H3
InChIKeyQDKQCERQFUXVSR-UHFFFAOYSA-N
XLogP0.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methoxymethyl)penta-1,4-dien-3-one?
The IUPAC name of 2,4-bis(methoxymethyl)penta-1,4-dien-3-one (CID 14793146) is 2,4-bis(methoxymethyl)penta-1,4-dien-3-one.
What is the SMILES notation for 2,4-bis(methoxymethyl)penta-1,4-dien-3-one?
The canonical SMILES for 2,4-bis(methoxymethyl)penta-1,4-dien-3-one is C=C(COC)C(=O)C(=C)COC.
What is the InChIKey of 2,4-bis(methoxymethyl)penta-1,4-dien-3-one?
The InChIKey is QDKQCERQFUXVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(5-11-3)9(10)8(2)6-12-4/h1-2,5-6H2,3-4H3.
What are the key properties of 2,4-bis(methoxymethyl)penta-1,4-dien-3-one?
2,4-bis(methoxymethyl)penta-1,4-dien-3-one has a molecular weight of 170.21 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methoxymethyl)penta-1,4-dien-3-one is sourced from PubChem (CID 14793146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).