5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid

C13H20O6 — CID 57274754

IUPAC5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid
SMILESC=C(CC(COC(C)=O)C1(C)OCCCO1)C(=O)O
InChIInChI=1S/C13H20O6/c1-9(12(15)16)7-11(8-17-10(2)14)13(3)18-5-4-6-19-13/h11H,1,4-8H2,2-3H3,(H,15,16)
InChIKeyDEYJZEASKYEGEL-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.35
Rot. Bonds6

About 5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid

5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid (PubChem CID 57274754) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid
PubChem CID57274754
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid
SMILESC=C(CC(COC(C)=O)C1(C)OCCCO1)C(=O)O
InChIInChI=1S/C13H20O6/c1-9(12(15)16)7-11(8-17-10(2)14)13(3)18-5-4-6-19-13/h11H,1,4-8H2,2-3H3,(H,15,16)
InChIKeyDEYJZEASKYEGEL-UHFFFAOYSA-N
XLogP1.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid?
The IUPAC name of 5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid (CID 57274754) is 5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid.
What is the SMILES notation for 5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid?
The canonical SMILES for 5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid is C=C(CC(COC(C)=O)C1(C)OCCCO1)C(=O)O.
What is the InChIKey of 5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid?
The InChIKey is DEYJZEASKYEGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-9(12(15)16)7-11(8-17-10(2)14)13(3)18-5-4-6-19-13/h11H,1,4-8H2,2-3H3,(H,15,16).
What are the key properties of 5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid?
5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid is sourced from PubChem (CID 57274754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).