2-octoxybut-1-ene-1,3-dione

C12H20O3 — CID 172704868

IUPAC2-octoxybut-1-ene-1,3-dione
SMILESCCCCCCCCOC(=C=O)C(C)=O
InChIInChI=1S/C12H20O3/c1-3-4-5-6-7-8-9-15-12(10-13)11(2)14/h3-9H2,1-2H3
InChIKeyDLHQKZXUOODNGM-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.67
Rot. Bonds9

About 2-octoxybut-1-ene-1,3-dione

2-octoxybut-1-ene-1,3-dione (PubChem CID 172704868) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-octoxybut-1-ene-1,3-dione.

Molecular Properties

Compound Name2-octoxybut-1-ene-1,3-dione
PubChem CID172704868
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-octoxybut-1-ene-1,3-dione
SMILESCCCCCCCCOC(=C=O)C(C)=O
InChIInChI=1S/C12H20O3/c1-3-4-5-6-7-8-9-15-12(10-13)11(2)14/h3-9H2,1-2H3
InChIKeyDLHQKZXUOODNGM-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', '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-octoxybut-1-ene-1,3-dione?
The IUPAC name of 2-octoxybut-1-ene-1,3-dione (CID 172704868) is 2-octoxybut-1-ene-1,3-dione.
What is the SMILES notation for 2-octoxybut-1-ene-1,3-dione?
The canonical SMILES for 2-octoxybut-1-ene-1,3-dione is CCCCCCCCOC(=C=O)C(C)=O.
What is the InChIKey of 2-octoxybut-1-ene-1,3-dione?
The InChIKey is DLHQKZXUOODNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-6-7-8-9-15-12(10-13)11(2)14/h3-9H2,1-2H3.
What are the key properties of 2-octoxybut-1-ene-1,3-dione?
2-octoxybut-1-ene-1,3-dione has a molecular weight of 212.29 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxybut-1-ene-1,3-dione is sourced from PubChem (CID 172704868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).