3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate

C22H30O13 — CID 101281396

IUPAC3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OCCOCCOC(=O)C(=C)C(CC(=O)OC)C(=O)OC)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C22H30O13/c1-13(15(21(27)31-5)11-17(23)29-3)19(25)34-9-7-33-8-10-35-20(26)14(2)16(22(28)32-6)12-18(24)30-4/h15-16H,1-2,7-12H2,3-6H3
InChIKeyYYGFCIWHMPNBQN-UHFFFAOYSA-N
MW502.47 g/mol
LogP-0.09
Rot. Bonds16

About 3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate

3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate (PubChem CID 101281396) has the molecular formula C22H30O13 and a molecular weight of 502.47 g/mol. Its IUPAC name is 3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate
PubChem CID101281396
Molecular FormulaC22H30O13
Molecular Weight502.47 g/mol
Exact Mass502.17
IUPAC Name3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OCCOCCOC(=O)C(=C)C(CC(=O)OC)C(=O)OC)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C22H30O13/c1-13(15(21(27)31-5)11-17(23)29-3)19(25)34-9-7-33-8-10-35-20(26)14(2)16(22(28)32-6)12-18(24)30-4/h15-16H,1-2,7-12H2,3-6H3
InChIKeyYYGFCIWHMPNBQN-UHFFFAOYSA-N
XLogP-0.09
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate with MolForge

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Related Compounds

1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
CID 101281217
tripropyl but-3-ene-1,2,3-tricarboxylate
CID 101281462
1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
CID 101281277
dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
dimethyl 2-(2-methylprop-2-enoyloxy)butanedioate
CID 89116228
1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate
CID 146182065
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-O-[2-[2-(2-oxo-2-propoxyethyl)-3-propoxycarbonylbut-3-enoyl]oxypropyl] 1-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
CID 101281233
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
2-(2-chloroethoxy)ethyl methyl carbonate
CID 103970602

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate?
The IUPAC name of 3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate (CID 101281396) is 3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate is C=C(C(=O)OCCOCCOC(=O)C(=C)C(CC(=O)OC)C(=O)OC)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of 3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate?
The InChIKey is YYGFCIWHMPNBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O13/c1-13(15(21(27)31-5)11-17(23)29-3)19(25)34-9-7-33-8-10-35-20(26)14(2)16(22(28)32-6)12-18(24)30-4/h15-16H,1-2,7-12H2,3-6H3.
What are the key properties of 3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate?
3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate has a molecular weight of 502.47 g/mol, XLogP of -0.09, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 101281396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).