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

C16H26O6 — CID 57109720

IUPAC5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid
SMILESC=C(CC(COC(C)=O)C1(C)OCC(CCCC)O1)C(=O)O
InChIInChI=1S/C16H26O6/c1-5-6-7-14-10-21-16(4,22-14)13(9-20-12(3)17)8-11(2)15(18)19/h13-14H,2,5-10H2,1,3-4H3,(H,18,19)
InChIKeyPRZGRULHLQKPEY-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.52
Rot. Bonds9

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

5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid (PubChem CID 57109720) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid
PubChem CID57109720
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid
SMILESC=C(CC(COC(C)=O)C1(C)OCC(CCCC)O1)C(=O)O
InChIInChI=1S/C16H26O6/c1-5-6-7-14-10-21-16(4,22-14)13(9-20-12(3)17)8-11(2)15(18)19/h13-14H,2,5-10H2,1,3-4H3,(H,18,19)
InChIKeyPRZGRULHLQKPEY-UHFFFAOYSA-N
XLogP2.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methylidene-3-[(2-oxo-1,3-dioxolan-4-yl)methyl]butanedioic acid
CID 17803241
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-methylideneoxolan-2-one
CID 18716223
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-methylidenebutanoic acid
CID 53988158
5-Acetyloxy-4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid
CID 57048731
5-Acetyloxy-2-methylidene-4-(2,4,5-trimethyl-1,3-dioxolan-2-yl)pentanoic acid
CID 57194714
5-Acetyloxy-4-(2-methyl-1,3-dioxan-2-yl)-2-methylidenepentanoic acid
CID 57274754
2-Methylidene-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]butanoic acid
CID 67016466
4-(1,3-Dioxolan-4-yl)-3,3-dimethyl-2-methylidenebutanoic acid
CID 67696240
2-Methylidene-4-(2-oxo-1,3-dioxolan-4-yl)butanoic acid
CID 68582123
5-[2-(2-Ethenoxyethoxy)propan-2-yloxy]-2-methylidenehexanoic acid
CID 87337267
5-(1-Ethenoxy-2-propan-2-yloxypropan-2-yl)oxy-2-methylidenehexanoic acid
CID 87366519
(4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-methylideneoxolan-2-one
CID 88981683

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid?
The IUPAC name of 5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid (CID 57109720) is 5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid.
What is the SMILES notation for 5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid?
The canonical SMILES for 5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid is C=C(CC(COC(C)=O)C1(C)OCC(CCCC)O1)C(=O)O.
What is the InChIKey of 5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid?
The InChIKey is PRZGRULHLQKPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-5-6-7-14-10-21-16(4,22-14)13(9-20-12(3)17)8-11(2)15(18)19/h13-14H,2,5-10H2,1,3-4H3,(H,18,19).
What are the key properties of 5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid?
5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-4-(4-butyl-2-methyl-1,3-dioxolan-2-yl)-2-methylidenepentanoic acid is sourced from PubChem (CID 57109720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).