5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid

C14H22O6 — CID 57194714

IUPAC5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid
SMILESC=C(CC(COC(C)=O)C1(C)OC(C)C(C)O1)C(=O)O
InChIInChI=1S/C14H22O6/c1-8(13(16)17)6-12(7-18-11(4)15)14(5)19-9(2)10(3)20-14/h9-10,12H,1,6-7H2,2-5H3,(H,16,17)
InChIKeyCGJOKVTWOQKHSB-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.74
Rot. Bonds6

About 5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid

5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid (PubChem CID 57194714) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid
PubChem CID57194714
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid
SMILESC=C(CC(COC(C)=O)C1(C)OC(C)C(C)O1)C(=O)O
InChIInChI=1S/C14H22O6/c1-8(13(16)17)6-12(7-18-11(4)15)14(5)19-9(2)10(3)20-14/h9-10,12H,1,6-7H2,2-5H3,(H,16,17)
InChIKeyCGJOKVTWOQKHSB-UHFFFAOYSA-N
XLogP1.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.74
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-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid?
The IUPAC name of 5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid (CID 57194714) is 5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid.
What is the SMILES notation for 5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid?
The canonical SMILES for 5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid is C=C(CC(COC(C)=O)C1(C)OC(C)C(C)O1)C(=O)O.
What is the InChIKey of 5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid?
The InChIKey is CGJOKVTWOQKHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-8(13(16)17)6-12(7-18-11(4)15)14(5)19-9(2)10(3)20-14/h9-10,12H,1,6-7H2,2-5H3,(H,16,17).
What are the key properties of 5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid?
5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid has a molecular weight of 286.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid is sourced from PubChem (CID 57194714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).