trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate

C30H54O6 — CID 5354177

IUPACtrioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate
SMILESCCCCCCC(C)OC(=O)/C=C(\CC(=O)OC(C)CCCCCC)C(=O)OC(C)CCCCCC
InChIInChI=1S/C30H54O6/c1-7-10-13-16-19-24(4)34-28(31)22-27(30(33)36-26(6)21-18-15-12-9-3)23-29(32)35-25(5)20-17-14-11-8-2/h22,24-26H,7-21,23H2,1-6H3/b27-22+
InChIKeyRXTMUOCSWOCZNI-HPNDGRJYSA-N
MW510.76 g/mol
LogP8.01
Rot. Bonds22

About trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate

trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 5354177) has the molecular formula C30H54O6 and a molecular weight of 510.76 g/mol. Its IUPAC name is trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID5354177
Molecular FormulaC30H54O6
Molecular Weight510.76 g/mol
Exact Mass510.39
IUPAC Nametrioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate
SMILESCCCCCCC(C)OC(=O)/C=C(\CC(=O)OC(C)CCCCCC)C(=O)OC(C)CCCCCC
InChIInChI=1S/C30H54O6/c1-7-10-13-16-19-24(4)34-28(31)22-27(30(33)36-26(6)21-18-15-12-9-3)23-29(32)35-25(5)20-17-14-11-8-2/h22,24-26H,7-21,23H2,1-6H3/b27-22+
InChIKeyRXTMUOCSWOCZNI-HPNDGRJYSA-N
XLogP8.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate (CID 5354177) is trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate is CCCCCCC(C)OC(=O)/C=C(\CC(=O)OC(C)CCCCCC)C(=O)OC(C)CCCCCC.
What is the InChIKey of trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is RXTMUOCSWOCZNI-HPNDGRJYSA-N. The full InChI is InChI=1S/C30H54O6/c1-7-10-13-16-19-24(4)34-28(31)22-27(30(33)36-26(6)21-18-15-12-9-3)23-29(32)35-25(5)20-17-14-11-8-2/h22,24-26H,7-21,23H2,1-6H3/b27-22+.
What are the key properties of trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate?
trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 510.76 g/mol, XLogP of 8.01, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trioctan-2-yl (E)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 5354177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).