5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid

C32H44O16 — CID 90296522

IUPAC5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CC(C)(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)CCCC(=O)O)OC(=O)CCCC(=O)O
InChIInChI=1S/C32H44O16/c1-19(2)28(39)43-15-22(47-26(37)12-8-10-24(33)34)17-45-30(41)21(5)14-32(6,7)31(42)46-18-23(16-44-29(40)20(3)4)48-27(38)13-9-11-25(35)36/h22-23H,1,3,5,8-18H2,2,4,6-7H3,(H,33,34)(H,35,36)
InChIKeyFPMIXWDVTSEUAA-UHFFFAOYSA-N
MW684.69 g/mol
LogP2.62
Rot. Bonds24

About 5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid

5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid (PubChem CID 90296522) has the molecular formula C32H44O16 and a molecular weight of 684.69 g/mol. Its IUPAC name is 5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid
PubChem CID90296522
Molecular FormulaC32H44O16
Molecular Weight684.69 g/mol
Exact Mass684.26
IUPAC Name5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CC(C)(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)CCCC(=O)O)OC(=O)CCCC(=O)O
InChIInChI=1S/C32H44O16/c1-19(2)28(39)43-15-22(47-26(37)12-8-10-24(33)34)17-45-30(41)21(5)14-32(6,7)31(42)46-18-23(16-44-29(40)20(3)4)48-27(38)13-9-11-25(35)36/h22-23H,1,3,5,8-18H2,2,4,6-7H3,(H,33,34)(H,35,36)
InChIKeyFPMIXWDVTSEUAA-UHFFFAOYSA-N
XLogP2.62
TPSA232.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.69
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic 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

5-[4-[5-[2-(4-carboxybutanoyloxy)-4-methyl-4-(2-methylprop-2-enoyloxy)pentoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-4-methyl-1-(2-methylprop-2-enoyloxy)pentan-2-yl]oxy-5-oxopentanoic acid
CID 122500983
bis[2-(6-hydroxyhexanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;oxepan-2-one
CID 161289476
5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
CID 155108037
5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
CID 139317328
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid
CID 23322903
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
CID 87076914
1-O-methyl 6-O-[1-[2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl] hexanedioate
CID 18338408
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
CID 139616268

Frequently Asked Questions

What is the IUPAC name of 5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid?
The IUPAC name of 5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid (CID 90296522) is 5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid?
The canonical SMILES for 5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid is C=C(C)C(=O)OCC(COC(=O)C(=C)CC(C)(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)CCCC(=O)O)OC(=O)CCCC(=O)O.
What is the InChIKey of 5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid?
The InChIKey is FPMIXWDVTSEUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O16/c1-19(2)28(39)43-15-22(47-26(37)12-8-10-24(33)34)17-45-30(41)21(5)14-32(6,7)31(42)46-18-23(16-44-29(40)20(3)4)48-27(38)13-9-11-25(35)36/h22-23H,1,3,5,8-18H2,2,4,6-7H3,(H,33,34)(H,35,36).
What are the key properties of 5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid?
5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid has a molecular weight of 684.69 g/mol, XLogP of 2.62, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 90296522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).