2-(1-hydroxypropylidene)cyclohexane-1,3-dione

C9H12O3 — CID 587484

IUPAC2-(1-hydroxypropylidene)cyclohexane-1,3-dione
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
InChIKeyKIXYWPAKWURPPK-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.53
Rot. Bonds1

About 2-(1-hydroxypropylidene)cyclohexane-1,3-dione

2-(1-hydroxypropylidene)cyclohexane-1,3-dione (PubChem CID 587484) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-(1-hydroxypropylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxypropylidene)cyclohexane-1,3-dione
PubChem CID587484
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-(1-hydroxypropylidene)cyclohexane-1,3-dione
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
InChIKeyKIXYWPAKWURPPK-UHFFFAOYSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.53
H-Bond Donors ≤ 51
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 2-(1-hydroxypropylidene)cyclohexane-1,3-dione?
The IUPAC name of 2-(1-hydroxypropylidene)cyclohexane-1,3-dione (CID 587484) is 2-(1-hydroxypropylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(1-hydroxypropylidene)cyclohexane-1,3-dione?
The canonical SMILES for 2-(1-hydroxypropylidene)cyclohexane-1,3-dione is CCC(O)=C1C(=O)CCCC1=O.
What is the InChIKey of 2-(1-hydroxypropylidene)cyclohexane-1,3-dione?
The InChIKey is KIXYWPAKWURPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-6(10)9-7(11)4-3-5-8(9)12/h10H,2-5H2,1H3.
What are the key properties of 2-(1-hydroxypropylidene)cyclohexane-1,3-dione?
2-(1-hydroxypropylidene)cyclohexane-1,3-dione has a molecular weight of 168.19 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 587484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).