trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate

C16H24O7 — CID 89135086

IUPACtrimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate
SMILESC=C(CCC)CO[C@@](C)(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O7/c1-7-8-11(2)10-23-16(3,15(19)22-6)12(14(18)21-5)9-13(17)20-4/h9H,2,7-8,10H2,1,3-6H3/b12-9+/t16-/m1/s1
InChIKeyZFGQROAJVUESNN-ONOODXEBSA-N
MW328.36 g/mol
LogP1.56
Rot. Bonds9

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

trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate (PubChem CID 89135086) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate
PubChem CID89135086
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Nametrimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate
SMILESC=C(CCC)CO[C@@](C)(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O7/c1-7-8-11(2)10-23-16(3,15(19)22-6)12(14(18)21-5)9-13(17)20-4/h9H,2,7-8,10H2,1,3-6H3/b12-9+/t16-/m1/s1
InChIKeyZFGQROAJVUESNN-ONOODXEBSA-N
XLogP1.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate (CID 89135086) is trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate is C=C(CCC)CO[C@@](C)(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate?
The InChIKey is ZFGQROAJVUESNN-ONOODXEBSA-N. The full InChI is InChI=1S/C16H24O7/c1-7-8-11(2)10-23-16(3,15(19)22-6)12(14(18)21-5)9-13(17)20-4/h9H,2,7-8,10H2,1,3-6H3/b12-9+/t16-/m1/s1.
What are the key properties of trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate?
trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate has a molecular weight of 328.36 g/mol, XLogP of 1.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (Z,3R)-3-(2-methylidenepentoxy)but-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 89135086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).