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

C38H56O16 — CID 122500983

IUPAC5-[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
SMILESC=C(C)C(=O)OCC(CC(C)(C)OC(=O)C(=C)CC(C)(C)C(=O)OCC(CC(C)(C)OC(=O)C(=C)C)OC(=O)CCCC(=O)O)OC(=O)CCCC(=O)O
InChIInChI=1S/C38H56O16/c1-23(2)32(45)49-21-26(51-30(43)16-12-14-28(39)40)19-38(10,11)54-34(47)25(5)18-36(6,7)35(48)50-22-27(52-31(44)17-13-15-29(41)42)20-37(8,9)53-33(46)24(3)4/h26-27H,1,3,5,12-22H2,2,4,6-11H3,(H,39,40)(H,41,42)
InChIKeyBDTQGWSVDLIZSP-UHFFFAOYSA-N
MW768.85 g/mol
LogP4.95
Rot. Bonds26

About 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

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 (PubChem CID 122500983) has the molecular formula C38H56O16 and a molecular weight of 768.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID122500983
Molecular FormulaC38H56O16
Molecular Weight768.85 g/mol
Exact Mass768.36
IUPAC Name5-[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
SMILESC=C(C)C(=O)OCC(CC(C)(C)OC(=O)C(=C)CC(C)(C)C(=O)OCC(CC(C)(C)OC(=O)C(=C)C)OC(=O)CCCC(=O)O)OC(=O)CCCC(=O)O
InChIInChI=1S/C38H56O16/c1-23(2)32(45)49-21-26(51-30(43)16-12-14-28(39)40)19-38(10,11)54-34(47)25(5)18-36(6,7)35(48)50-22-27(52-31(44)17-13-15-29(41)42)20-37(8,9)53-33(46)24(3)4/h26-27H,1,3,5,12-22H2,2,4,6-11H3,(H,39,40)(H,41,42)
InChIKeyBDTQGWSVDLIZSP-UHFFFAOYSA-N
XLogP4.95
TPSA232.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.85
LogP ≤ 54.95
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-[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 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-[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
8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid
CID 155658735
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
12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid
CID 155658730
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
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethyl-4-methylidenepentanedioate;bis[3-(2-methylprop-2-enoyloxy)-2-phosphonooxypropyl] 2,2-dimethyl-4-methylidenepentanedioate;2,4,6,8,9,10-hexaoxa-1λ5,3λ5,5λ5,7λ5-tetraphosphatricyclo[3.3.1.13,7]decane 1,3,5,7-tetraoxide;hydrate
CID 157192719
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
CID 87076914
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
ethyl 3-methyl-3-(2-methylprop-2-enoyloxy)butanoate
CID 138654943
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-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
CID 139616268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCC(CC(C)(C)OC(=O)C(=C)CC(C)(C)C(=O)OCC(CC(C)(C)OC(=O)C(=C)C)OC(=O)CCCC(=O)O)OC(=O)CCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is BDTQGWSVDLIZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56O16/c1-23(2)32(45)49-21-26(51-30(43)16-12-14-28(39)40)19-38(10,11)54-34(47)25(5)18-36(6,7)35(48)50-22-27(52-31(44)17-13-15-29(41)42)20-37(8,9)53-33(46)24(3)4/h26-27H,1,3,5,12-22H2,2,4,6-11H3,(H,39,40)(H,41,42).
What are the key properties of 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?
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 has a molecular weight of 768.85 g/mol, XLogP of 4.95, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122500983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).