triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate

C16H24O8 — CID 174943830

IUPACtriethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate
SMILESCC=C(C(=O)OCC)C(CC(=O)OCC)(OC(C)=O)C(=O)OCC
InChIInChI=1S/C16H24O8/c1-6-12(14(19)22-8-3)16(24-11(5)17,15(20)23-9-4)10-13(18)21-7-2/h6H,7-10H2,1-5H3
InChIKeyFCNSZRRYQVJYET-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.31
Rot. Bonds9

About triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate

triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate (PubChem CID 174943830) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate
PubChem CID174943830
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Nametriethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate
SMILESCC=C(C(=O)OCC)C(CC(=O)OCC)(OC(C)=O)C(=O)OCC
InChIInChI=1S/C16H24O8/c1-6-12(14(19)22-8-3)16(24-11(5)17,15(20)23-9-4)10-13(18)21-7-2/h6H,7-10H2,1-5H3
InChIKeyFCNSZRRYQVJYET-UHFFFAOYSA-N
XLogP1.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate?
The IUPAC name of triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate (CID 174943830) is triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate is CC=C(C(=O)OCC)C(CC(=O)OCC)(OC(C)=O)C(=O)OCC.
What is the InChIKey of triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate?
The InChIKey is FCNSZRRYQVJYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-6-12(14(19)22-8-3)16(24-11(5)17,15(20)23-9-4)10-13(18)21-7-2/h6H,7-10H2,1-5H3.
What are the key properties of triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate?
triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate has a molecular weight of 344.36 g/mol, XLogP of 1.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 174943830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).