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

C29H44O12 — CID 101281233

IUPAC2-O-[2-[2-(2-oxo-2-propoxyethyl)-3-propoxycarbonylbut-3-enoyl]oxypropyl] 1-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OCCC)C(CC(=O)OCCC)C(=O)OCC(C)OC(=O)C(CC(=O)OCCC)C(=C)C(=O)OCCC
InChIInChI=1S/C29H44O12/c1-8-12-36-24(30)16-22(20(6)26(32)38-14-10-3)28(34)40-18-19(5)41-29(35)23(17-25(31)37-13-9-2)21(7)27(33)39-15-11-4/h19,22-23H,6-18H2,1-5H3
InChIKeyINDCQGFCFWSFJN-UHFFFAOYSA-N
MW584.66 g/mol
LogP3.40
Rot. Bonds21

About 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

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 (PubChem CID 101281233) has the molecular formula C29H44O12 and a molecular weight of 584.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-O-[2-[2-(2-oxo-2-propoxyethyl)-3-propoxycarbonylbut-3-enoyl]oxypropyl] 1-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
PubChem CID101281233
Molecular FormulaC29H44O12
Molecular Weight584.66 g/mol
Exact Mass584.28
IUPAC Name2-O-[2-[2-(2-oxo-2-propoxyethyl)-3-propoxycarbonylbut-3-enoyl]oxypropyl] 1-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OCCC)C(CC(=O)OCCC)C(=O)OCC(C)OC(=O)C(CC(=O)OCCC)C(=C)C(=O)OCCC
InChIInChI=1S/C29H44O12/c1-8-12-36-24(30)16-22(20(6)26(32)38-14-10-3)28(34)40-18-19(5)41-29(35)23(17-25(31)37-13-9-2)21(7)27(33)39-15-11-4/h19,22-23H,6-18H2,1-5H3
InChIKeyINDCQGFCFWSFJN-UHFFFAOYSA-N
XLogP3.40
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 53.40
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 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 with MolForge

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Related Compounds

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
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
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
3,4-bis(pentoxycarbonyl)pent-4-enoic acid
CID 101281456
3,4-bis(hexoxycarbonyl)pent-4-enoic acid
CID 101281457
1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
CID 173239867
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
propyl 3-propoxybutanoate
CID 175273522
propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999
5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
CID 101281438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C(=O)OCCC)C(CC(=O)OCCC)C(=O)OCC(C)OC(=O)C(CC(=O)OCCC)C(=C)C(=O)OCCC.
What is the InChIKey of 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?
The InChIKey is INDCQGFCFWSFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O12/c1-8-12-36-24(30)16-22(20(6)26(32)38-14-10-3)28(34)40-18-19(5)41-29(35)23(17-25(31)37-13-9-2)21(7)27(33)39-15-11-4/h19,22-23H,6-18H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 584.66 g/mol, XLogP of 3.40, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101281233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).