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

C6H3O6-3 — CID 5289496

IUPAC(E)-prop-1-ene-1,2,3-tricarboxylate
SMILESO=C([O-])/C=C(\CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+
InChIKeyGTZCVFVGUGFEME-HNQUOIGGSA-K
MW171.08 g/mol
LogP-4.45
Rot. Bonds4

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

(E)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 5289496) has the molecular formula C6H3O6-3 and a molecular weight of 171.08 g/mol. Its IUPAC name is (E)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name(E)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID5289496
Molecular FormulaC6H3O6-3
Molecular Weight171.08 g/mol
Exact Mass170.99
IUPAC Name(E)-prop-1-ene-1,2,3-tricarboxylate
SMILESO=C([O-])/C=C(\CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+
InChIKeyGTZCVFVGUGFEME-HNQUOIGGSA-K
XLogP-4.45
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.08
LogP ≤ 5-4.45
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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Related Compounds

trans-Aconitic acid
CID 444212
cis-Aconitic acid
CID 643757
Aconitic Acid
CID 309
(Z)-But-2-ene-1,2,3-tricarboxylate
CID 23615274
Aconitate Ion
CID 5459816
(2E)-but-2-ene-1,2,3-tricarboxylate
CID 25244861
(E)-3-(methoxycarbonyl)pent-2-enedioate
CID 23615417
3-Methylitaconate
CID 6438940
2-Propylidenebutanedioic acid
CID 54406529
3-Methylglutaconate
CID 1551552
(2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-)
CID 21158529
(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate
CID 25245756

Frequently Asked Questions

What is the IUPAC name of (E)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of (E)-prop-1-ene-1,2,3-tricarboxylate (CID 5289496) is (E)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for (E)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for (E)-prop-1-ene-1,2,3-tricarboxylate is O=C([O-])/C=C(\CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (E)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is GTZCVFVGUGFEME-HNQUOIGGSA-K. The full InChI is InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+.
What are the key properties of (E)-prop-1-ene-1,2,3-tricarboxylate?
(E)-prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 171.08 g/mol, XLogP of -4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 5289496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).