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

C30H46O12 — CID 101281277

IUPAC1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OCCC)C(CC(=O)OCCCCOC(=O)CC(C(=C)C(=O)OCCC)C(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C30H46O12/c1-7-13-39-27(33)21(5)23(29(35)41-15-9-3)19-25(31)37-17-11-12-18-38-26(32)20-24(30(36)42-16-10-4)22(6)28(34)40-14-8-2/h23-24H,5-20H2,1-4H3
InChIKeyBBIMSXVRJRBRQT-UHFFFAOYSA-N
MW598.69 g/mol
LogP3.79
Rot. Bonds23

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

1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate (PubChem CID 101281277) has the molecular formula C30H46O12 and a molecular weight of 598.69 g/mol. Its IUPAC name is 1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
PubChem CID101281277
Molecular FormulaC30H46O12
Molecular Weight598.69 g/mol
Exact Mass598.30
IUPAC Name1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OCCC)C(CC(=O)OCCCCOC(=O)CC(C(=C)C(=O)OCCC)C(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C30H46O12/c1-7-13-39-27(33)21(5)23(29(35)41-15-9-3)19-25(31)37-17-11-12-18-38-26(32)20-24(30(36)42-16-10-4)22(6)28(34)40-14-8-2/h23-24H,5-20H2,1-4H3
InChIKeyBBIMSXVRJRBRQT-UHFFFAOYSA-N
XLogP3.79
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
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': '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-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
CID 101281217
3,4-bis(pentoxycarbonyl)pent-4-enoic acid
CID 101281456
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
3,4-bis(hexoxycarbonyl)pent-4-enoic acid
CID 101281457
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
5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
CID 101281438
octyl 3-methyl-2-methylidenebutanoate
CID 139998259
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
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
1-O-butyl 3-O-propyl 2-ethylpropanedioate
CID 175092181

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
The IUPAC name of 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) is 1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate is C=C(C(=O)OCCC)C(CC(=O)OCCCCOC(=O)CC(C(=C)C(=O)OCCC)C(=O)OCCC)C(=O)OCCC.
What is the InChIKey of 1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
The InChIKey is BBIMSXVRJRBRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O12/c1-7-13-39-27(33)21(5)23(29(35)41-15-9-3)19-25(31)37-17-11-12-18-38-26(32)20-24(30(36)42-16-10-4)22(6)28(34)40-14-8-2/h23-24H,5-20H2,1-4H3.
What are the key properties of 1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate?
1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate has a molecular weight of 598.69 g/mol, XLogP of 3.79, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 101281277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).