(Z)-pent-1-ene-1,2,5-tricarboxylate

C8H7O6-3 — CID 25244889

IUPAC(Z)-pent-1-ene-1,2,5-tricarboxylate
SMILESO=C([O-])/C=C(/CCCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b5-4-
InChIKeyWXZASCSXAMHFCX-PLNGDYQASA-K
MW199.14 g/mol
LogP-3.67
Rot. Bonds6

About (Z)-pent-1-ene-1,2,5-tricarboxylate

(Z)-pent-1-ene-1,2,5-tricarboxylate (PubChem CID 25244889) has the molecular formula C8H7O6-3 and a molecular weight of 199.14 g/mol. Its IUPAC name is (Z)-pent-1-ene-1,2,5-tricarboxylate.

Molecular Properties

Compound Name(Z)-pent-1-ene-1,2,5-tricarboxylate
PubChem CID25244889
Molecular FormulaC8H7O6-3
Molecular Weight199.14 g/mol
Exact Mass199.03
IUPAC Name(Z)-pent-1-ene-1,2,5-tricarboxylate
SMILESO=C([O-])/C=C(/CCCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b5-4-
InChIKeyWXZASCSXAMHFCX-PLNGDYQASA-K
XLogP-3.67
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.14
LogP ≤ 5-3.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-pent-1-ene-1,2,5-tricarboxylate?
The IUPAC name of (Z)-pent-1-ene-1,2,5-tricarboxylate (CID 25244889) is (Z)-pent-1-ene-1,2,5-tricarboxylate.
What is the SMILES notation for (Z)-pent-1-ene-1,2,5-tricarboxylate?
The canonical SMILES for (Z)-pent-1-ene-1,2,5-tricarboxylate is O=C([O-])/C=C(/CCCC(=O)[O-])C(=O)[O-].
What is the InChIKey of (Z)-pent-1-ene-1,2,5-tricarboxylate?
The InChIKey is WXZASCSXAMHFCX-PLNGDYQASA-K. The full InChI is InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b5-4-.
What are the key properties of (Z)-pent-1-ene-1,2,5-tricarboxylate?
(Z)-pent-1-ene-1,2,5-tricarboxylate has a molecular weight of 199.14 g/mol, XLogP of -3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-pent-1-ene-1,2,5-tricarboxylate is sourced from PubChem (CID 25244889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).