1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate

C28H42O12 — CID 101281217

IUPAC1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OCCC)C(CC(=O)OCCOC(=O)CC(C(=C)C(=O)OCCC)C(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C28H42O12/c1-7-11-37-25(31)19(5)21(27(33)39-13-9-3)17-23(29)35-15-16-36-24(30)18-22(28(34)40-14-10-4)20(6)26(32)38-12-8-2/h21-22H,5-18H2,1-4H3
InChIKeyNMAQWLXKJYONOD-UHFFFAOYSA-N
MW570.63 g/mol
LogP3.01
Rot. Bonds21

About 1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate

1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate (PubChem CID 101281217) has the molecular formula C28H42O12 and a molecular weight of 570.63 g/mol. Its IUPAC name is 1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
PubChem CID101281217
Molecular FormulaC28H42O12
Molecular Weight570.63 g/mol
Exact Mass570.27
IUPAC Name1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OCCC)C(CC(=O)OCCOC(=O)CC(C(=C)C(=O)OCCC)C(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C28H42O12/c1-7-11-37-25(31)19(5)21(27(33)39-13-9-3)17-23(29)35-15-16-36-24(30)18-22(28(34)40-14-10-4)20(6)26(32)38-12-8-2/h21-22H,5-18H2,1-4H3
InChIKeyNMAQWLXKJYONOD-UHFFFAOYSA-N
XLogP3.01
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

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
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
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
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
5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
CID 101281438
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
CID 173239867
propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
The IUPAC name of 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) is 1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate is C=C(C(=O)OCCC)C(CC(=O)OCCOC(=O)CC(C(=C)C(=O)OCCC)C(=O)OCCC)C(=O)OCCC.
What is the InChIKey of 1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
The InChIKey is NMAQWLXKJYONOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O12/c1-7-11-37-25(31)19(5)21(27(33)39-13-9-3)17-23(29)35-15-16-36-24(30)18-22(28(34)40-14-10-4)20(6)26(32)38-12-8-2/h21-22H,5-18H2,1-4H3.
What are the key properties of 1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate has a molecular weight of 570.63 g/mol, XLogP of 3.01, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 101281217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).