1-(2,6-dioxocyclohexylidene)propan-1-olate

C9H11O3- — CID 3766903

IUPAC1-(2,6-dioxocyclohexylidene)propan-1-olate
SMILESCCC([O-])=C1C(=O)CCCC1=O
InChIInChI=1S/C9H12O3/c1-2-6(10)9-7(11)4-3-5-8(9)12/h10H,2-5H2,1H3/p-1
InChIKeyKIXYWPAKWURPPK-UHFFFAOYSA-M
MW167.18 g/mol
LogP0.33
Rot. Bonds1

About 1-(2,6-dioxocyclohexylidene)propan-1-olate

1-(2,6-dioxocyclohexylidene)propan-1-olate (PubChem CID 3766903) has the molecular formula C9H11O3- and a molecular weight of 167.18 g/mol. Its IUPAC name is 1-(2,6-dioxocyclohexylidene)propan-1-olate.

Molecular Properties

Compound Name1-(2,6-dioxocyclohexylidene)propan-1-olate
PubChem CID3766903
Molecular FormulaC9H11O3-
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name1-(2,6-dioxocyclohexylidene)propan-1-olate
SMILESCCC([O-])=C1C(=O)CCCC1=O
InChIInChI=1S/C9H12O3/c1-2-6(10)9-7(11)4-3-5-8(9)12/h10H,2-5H2,1H3/p-1
InChIKeyKIXYWPAKWURPPK-UHFFFAOYSA-M
XLogP0.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxocyclohexylidene)propan-1-olate?
The IUPAC name of 1-(2,6-dioxocyclohexylidene)propan-1-olate (CID 3766903) is 1-(2,6-dioxocyclohexylidene)propan-1-olate.
What is the SMILES notation for 1-(2,6-dioxocyclohexylidene)propan-1-olate?
The canonical SMILES for 1-(2,6-dioxocyclohexylidene)propan-1-olate is CCC([O-])=C1C(=O)CCCC1=O.
What is the InChIKey of 1-(2,6-dioxocyclohexylidene)propan-1-olate?
The InChIKey is KIXYWPAKWURPPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3/c1-2-6(10)9-7(11)4-3-5-8(9)12/h10H,2-5H2,1H3/p-1.
What are the key properties of 1-(2,6-dioxocyclohexylidene)propan-1-olate?
1-(2,6-dioxocyclohexylidene)propan-1-olate has a molecular weight of 167.18 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxocyclohexylidene)propan-1-olate is sourced from PubChem (CID 3766903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).