tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate

C18H30O6 — CID 5370335

IUPACtributyl (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCCCCOC(=O)/C=C(/CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3/b15-13-
InChIKeyBANLNYYTSYHBAP-SQFISAMPSA-N
MW342.43 g/mol
LogP3.33
Rot. Bonds13

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

tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 5370335) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl (Z)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID5370335
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Nametributyl (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCCCCOC(=O)/C=C(/CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3/b15-13-
InChIKeyBANLNYYTSYHBAP-SQFISAMPSA-N
XLogP3.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.33
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'}

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Related Compounds

Dibutyl itaconate
CID 75080
Tributyl prop-1-ene-1,2,3-tricarboxylate
CID 94813
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
Aconitic acid, triallyl ester
CID 5354782
Triethyl 1-propene-1,2,3-tricarboxylate
CID 111067
Triethyl aconitate
CID 5462692
1,4-Diethyl 2,3-bis(1-methylethylidene)butanedioate
CID 11528968
Succinic acid, di(neryl) ester
CID 57495010

Frequently Asked Questions

What is the IUPAC name of tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate (CID 5370335) is tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate is CCCCOC(=O)/C=C(/CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is BANLNYYTSYHBAP-SQFISAMPSA-N. The full InChI is InChI=1S/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3/b15-13-.
What are the key properties of tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate?
tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 342.43 g/mol, XLogP of 3.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 5370335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).