3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate

C30H46O12 — CID 101281261

IUPAC3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OCC(CC)OC(=O)C(=C)C(CC(=O)OCCC)C(=O)OCCC)C(CC(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C30H46O12/c1-8-13-37-25(31)17-23(29(35)39-15-10-3)20(6)27(33)41-19-22(12-5)42-28(34)21(7)24(30(36)40-16-11-4)18-26(32)38-14-9-2/h22-24H,6-19H2,1-5H3
InChIKeyOWNGIDGCLJDDLR-UHFFFAOYSA-N
MW598.69 g/mol
LogP3.79
Rot. Bonds22

About 3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate

3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate (PubChem CID 101281261) has the molecular formula C30H46O12 and a molecular weight of 598.69 g/mol. Its IUPAC name is 3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate
PubChem CID101281261
Molecular FormulaC30H46O12
Molecular Weight598.69 g/mol
Exact Mass598.30
IUPAC Name3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OCC(CC)OC(=O)C(=C)C(CC(=O)OCCC)C(=O)OCCC)C(CC(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C30H46O12/c1-8-13-37-25(31)17-23(29(35)39-15-10-3)20(6)27(33)41-19-22(12-5)42-28(34)21(7)24(30(36)40-16-11-4)18-26(32)38-14-9-2/h22-24H,6-19H2,1-5H3
InChIKeyOWNGIDGCLJDDLR-UHFFFAOYSA-N
XLogP3.79
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl 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]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
CID 101281253
tripropyl but-3-ene-1,2,3-tricarboxylate
CID 101281462
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
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
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-fluoroprop-2-enoyloxy)butyl 2-fluoroprop-2-enoate
CID 89060077
3,4-bis(pentoxycarbonyl)pent-4-enoic acid
CID 101281456
5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
CID 101281438
3,4-bis(hexoxycarbonyl)pent-4-enoic acid
CID 101281457
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738
1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
CID 173239867

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
The IUPAC name of 3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate (CID 101281261) is 3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate is C=C(C(=O)OCC(CC)OC(=O)C(=C)C(CC(=O)OCCC)C(=O)OCCC)C(CC(=O)OCCC)C(=O)OCCC.
What is the InChIKey of 3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
The InChIKey is OWNGIDGCLJDDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O12/c1-8-13-37-25(31)17-23(29(35)39-15-10-3)20(6)27(33)41-19-22(12-5)42-28(34)21(7)24(30(36)40-16-11-4)18-26(32)38-14-9-2/h22-24H,6-19H2,1-5H3.
What are the key properties of 3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate has a molecular weight of 598.69 g/mol, XLogP of 3.79, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(2-methylidene-5-oxo-5-propoxy-3-propoxycarbonylpentanoyl)oxybutyl] 1-O,2-O-dipropyl but-3-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 101281261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).