5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate

C16H26O6 — CID 15632907

IUPAC5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)CCCC=C(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H26O6/c1-6-20-14(17)10-8-7-9-13(15(18)21-11(2)3)16(19)22-12(4)5/h9,11-12H,6-8,10H2,1-5H3
InChIKeyUJEUUJCRQWHFEV-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.55
Rot. Bonds9

About 5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate

5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate (PubChem CID 15632907) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate.

Molecular Properties

Compound Name5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate
PubChem CID15632907
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)CCCC=C(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H26O6/c1-6-20-14(17)10-8-7-9-13(15(18)21-11(2)3)16(19)22-12(4)5/h9,11-12H,6-8,10H2,1-5H3
InChIKeyUJEUUJCRQWHFEV-UHFFFAOYSA-N
XLogP2.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate?
The IUPAC name of 5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate (CID 15632907) is 5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate.
What is the SMILES notation for 5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate?
The canonical SMILES for 5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate is CCOC(=O)CCCC=C(C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of 5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate?
The InChIKey is UJEUUJCRQWHFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-6-20-14(17)10-8-7-9-13(15(18)21-11(2)3)16(19)22-12(4)5/h9,11-12H,6-8,10H2,1-5H3.
What are the key properties of 5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate?
5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O,1-O-dipropan-2-yl pent-1-ene-1,1,5-tricarboxylate is sourced from PubChem (CID 15632907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).