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

C12H18O6 — CID 57048731

IUPAC5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid
SMILESC=C(CC(COC(C)=O)C1(C)OCCO1)C(=O)O
InChIInChI=1S/C12H18O6/c1-8(11(14)15)6-10(7-16-9(2)13)12(3)17-4-5-18-12/h10H,1,4-7H2,2-3H3,(H,14,15)
InChIKeyBVMUGZQTZIQCRT-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.96
Rot. Bonds6

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

5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid (PubChem CID 57048731) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid
PubChem CID57048731
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid
SMILESC=C(CC(COC(C)=O)C1(C)OCCO1)C(=O)O
InChIInChI=1S/C12H18O6/c1-8(11(14)15)6-10(7-16-9(2)13)12(3)17-4-5-18-12/h10H,1,4-7H2,2-3H3,(H,14,15)
InChIKeyBVMUGZQTZIQCRT-UHFFFAOYSA-N
XLogP0.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.96
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-dioxolan-2-yl)-2-methylidenepentanoic acid?
The IUPAC name of 5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid (CID 57048731) is 5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid.
What is the SMILES notation for 5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid?
The canonical SMILES for 5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid is C=C(CC(COC(C)=O)C1(C)OCCO1)C(=O)O.
What is the InChIKey of 5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid?
The InChIKey is BVMUGZQTZIQCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(11(14)15)6-10(7-16-9(2)13)12(3)17-4-5-18-12/h10H,1,4-7H2,2-3H3,(H,14,15).
What are the key properties of 5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid?
5-acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.96, 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-dioxolan-2-yl)-2-methylidenepentanoic acid is sourced from PubChem (CID 57048731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).