5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione

C14H20O5 — CID 22411051

IUPAC5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione
SMILESCCC(O)=C1C(=O)CC(O)(C2CCOCC2)CC1=O
InChIInChI=1S/C14H20O5/c1-2-10(15)13-11(16)7-14(18,8-12(13)17)9-3-5-19-6-4-9/h9,15,18H,2-8H2,1H3/b13-10-
InChIKeyRLINZCNDJMVSOO-RAXLEYEMSA-N
MW268.31 g/mol
LogP1.30
Rot. Bonds2

About 5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione

5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione (PubChem CID 22411051) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione
PubChem CID22411051
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione
SMILESCCC(O)=C1C(=O)CC(O)(C2CCOCC2)CC1=O
InChIInChI=1S/C14H20O5/c1-2-10(15)13-11(16)7-14(18,8-12(13)17)9-3-5-19-6-4-9/h9,15,18H,2-8H2,1H3/b13-10-
InChIKeyRLINZCNDJMVSOO-RAXLEYEMSA-N
XLogP1.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione (CID 22411051) is 5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione is CCC(O)=C1C(=O)CC(O)(C2CCOCC2)CC1=O.
What is the InChIKey of 5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione?
The InChIKey is RLINZCNDJMVSOO-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H20O5/c1-2-10(15)13-11(16)7-14(18,8-12(13)17)9-3-5-19-6-4-9/h9,15,18H,2-8H2,1H3/b13-10-.
What are the key properties of 5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione?
5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione has a molecular weight of 268.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(1-hydroxypropylidene)-5-(oxan-4-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 22411051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).