tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate

C15H18O6 — CID 5354782

IUPACtris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESC=CCOC(=O)/C=C(/CC(=O)OCC=C)C(=O)OCC=C
InChIInChI=1S/C15H18O6/c1-4-7-19-13(16)10-12(15(18)21-9-6-3)11-14(17)20-8-5-2/h4-6,10H,1-3,7-9,11H2/b12-10-
InChIKeyNZHHDFRSEQSGLN-BENRWUELSA-N
MW294.30 g/mol
LogP1.49
Rot. Bonds10

About tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate

tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 5354782) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID5354782
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Nametris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESC=CCOC(=O)/C=C(/CC(=O)OCC=C)C(=O)OCC=C
InChIInChI=1S/C15H18O6/c1-4-7-19-13(16)10-12(15(18)21-9-6-3)11-14(17)20-8-5-2/h4-6,10H,1-3,7-9,11H2/b12-10-
InChIKeyNZHHDFRSEQSGLN-BENRWUELSA-N
XLogP1.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Hexenyl tiglate, (3Z)-
CID 15461361
Diallyl itaconate
CID 76003
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
CID 16220109
Tributyl prop-1-ene-1,2,3-tricarboxylate
CID 94813
Tributyl aconitate
CID 5370335
Ethyl aconitate (mixed esters)
CID 20831806
trans-Aconitic Acid Trimethyl Ester
CID 6376716
Tributyl (1E)-1-propene-1,2,3-tricarboxylate
CID 6538445
Trimethyl aconitate
CID 5356860
triethyl (E)-prop-1-ene-1,2,3-tricarboxylate
CID 6504629
Triethyl 1-propene-1,2,3-tricarboxylate
CID 111067
Triethyl aconitate
CID 5462692

Frequently Asked Questions

What is the IUPAC name of tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate (CID 5354782) is tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate is C=CCOC(=O)/C=C(/CC(=O)OCC=C)C(=O)OCC=C.
What is the InChIKey of tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is NZHHDFRSEQSGLN-BENRWUELSA-N. The full InChI is InChI=1S/C15H18O6/c1-4-7-19-13(16)10-12(15(18)21-9-6-3)11-14(17)20-8-5-2/h4-6,10H,1-3,7-9,11H2/b12-10-.
What are the key properties of tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 294.30 g/mol, XLogP of 1.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 5354782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).