(Z)-but-2-ene-1,2,3-tricarboxylate

C7H5O6-3 — CID 23615274

IUPAC(Z)-but-2-ene-1,2,3-tricarboxylate
SMILESC/C(C(=O)[O-])=C(\CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-
InChIKeyNUZLRKBHOBPTQV-ARJAWSKDSA-K
MW185.11 g/mol
LogP-4.06
Rot. Bonds4

About (Z)-but-2-ene-1,2,3-tricarboxylate

(Z)-but-2-ene-1,2,3-tricarboxylate (PubChem CID 23615274) has the molecular formula C7H5O6-3 and a molecular weight of 185.11 g/mol. Its IUPAC name is (Z)-but-2-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name(Z)-but-2-ene-1,2,3-tricarboxylate
PubChem CID23615274
Molecular FormulaC7H5O6-3
Molecular Weight185.11 g/mol
Exact Mass185.01
IUPAC Name(Z)-but-2-ene-1,2,3-tricarboxylate
SMILESC/C(C(=O)[O-])=C(\CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-
InChIKeyNUZLRKBHOBPTQV-ARJAWSKDSA-K
XLogP-4.06
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.11
LogP ≤ 5-4.06
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

Cis-2-Methylaconitate
CID 3080625
Npc283557
CID 5289496
Aconitate Ion
CID 5459816
(2E)-but-2-ene-1,2,3-tricarboxylate
CID 25244861
But-2-ene-1,2,3-tricarboxylic acid
CID 345
Isopropylidene-succinic acid
CID 521840
3-Methylglutaconate
CID 1551552
(2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-)
CID 21158529
Dimethyl isopropylidenesuccinate
CID 7015781
3-(Methoxycarbonyl)-4-methylpent-3-enoate
CID 71340760
(2E)-but-2-ene-1,2,3-tricarboxylic acid
CID 5799461
Aconitate(3-)
CID 3382781

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene-1,2,3-tricarboxylate?
The IUPAC name of (Z)-but-2-ene-1,2,3-tricarboxylate (CID 23615274) is (Z)-but-2-ene-1,2,3-tricarboxylate.
What is the SMILES notation for (Z)-but-2-ene-1,2,3-tricarboxylate?
The canonical SMILES for (Z)-but-2-ene-1,2,3-tricarboxylate is C/C(C(=O)[O-])=C(\CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (Z)-but-2-ene-1,2,3-tricarboxylate?
The InChIKey is NUZLRKBHOBPTQV-ARJAWSKDSA-K. The full InChI is InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-.
What are the key properties of (Z)-but-2-ene-1,2,3-tricarboxylate?
(Z)-but-2-ene-1,2,3-tricarboxylate has a molecular weight of 185.11 g/mol, XLogP of -4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 23615274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).