trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate

C10H14O8 — CID 134096248

IUPACtrimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate
SMILESCOC(=O)/C(=C(/O)OC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H14O8/c1-15-7(11)5(8(12)16-2)6(9(13)17-3)10(14)18-4/h5,13H,1-4H3/b9-6-
InChIKeyBSFLBDMVAFZYGW-TWGQIWQCSA-N
MW262.21 g/mol
LogP-0.46
Rot. Bonds5

About trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate

trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate (PubChem CID 134096248) has the molecular formula C10H14O8 and a molecular weight of 262.21 g/mol. Its IUPAC name is trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate
PubChem CID134096248
Molecular FormulaC10H14O8
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Nametrimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate
SMILESCOC(=O)/C(=C(/O)OC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H14O8/c1-15-7(11)5(8(12)16-2)6(9(13)17-3)10(14)18-4/h5,13H,1-4H3/b9-6-
InChIKeyBSFLBDMVAFZYGW-TWGQIWQCSA-N
XLogP-0.46
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate?
The IUPAC name of trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate (CID 134096248) is trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate.
What is the SMILES notation for trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate?
The canonical SMILES for trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate is COC(=O)/C(=C(/O)OC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate?
The InChIKey is BSFLBDMVAFZYGW-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H14O8/c1-15-7(11)5(8(12)16-2)6(9(13)17-3)10(14)18-4/h5,13H,1-4H3/b9-6-.
What are the key properties of trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate?
trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate has a molecular weight of 262.21 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (Z)-3-hydroxy-3-methoxyprop-2-ene-1,1,2-tricarboxylate is sourced from PubChem (CID 134096248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).