5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C9H12O5 — CID 54706177

IUPAC5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H12O5/c1-4-5(10)6-7(11)13-9(2,3)14-8(6)12/h10H,4H2,1-3H3
InChIKeyQDTJFGUUIXGPRS-UHFFFAOYSA-N
MW200.19 g/mol
LogP1.04
Rot. Bonds1

About 5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 54706177) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID54706177
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCC(O)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H12O5/c1-4-5(10)6-7(11)13-9(2,3)14-8(6)12/h10H,4H2,1-3H3
InChIKeyQDTJFGUUIXGPRS-UHFFFAOYSA-N
XLogP1.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 51.04
H-Bond Donors ≤ 51
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-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 54706177) is 5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CCC(O)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QDTJFGUUIXGPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-5(10)6-7(11)13-9(2,3)14-8(6)12/h10H,4H2,1-3H3.
What are the key properties of 5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 200.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxypropylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54706177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).