2,4,4-triacetyloxyhex-1-en-3-yl acetate

C14H20O8 — CID 88762613

IUPAC2,4,4-triacetyloxyhex-1-en-3-yl acetate
SMILESC=C(OC(C)=O)C(OC(C)=O)C(CC)(OC(C)=O)OC(C)=O
InChIInChI=1S/C14H20O8/c1-7-14(21-11(5)17,22-12(6)18)13(20-10(4)16)8(2)19-9(3)15/h13H,2,7H2,1,3-6H3
InChIKeyYTDFWYGRATZJAR-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.23
Rot. Bonds7

About 2,4,4-triacetyloxyhex-1-en-3-yl acetate

2,4,4-triacetyloxyhex-1-en-3-yl acetate (PubChem CID 88762613) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2,4,4-triacetyloxyhex-1-en-3-yl acetate.

Molecular Properties

Compound Name2,4,4-triacetyloxyhex-1-en-3-yl acetate
PubChem CID88762613
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name2,4,4-triacetyloxyhex-1-en-3-yl acetate
SMILESC=C(OC(C)=O)C(OC(C)=O)C(CC)(OC(C)=O)OC(C)=O
InChIInChI=1S/C14H20O8/c1-7-14(21-11(5)17,22-12(6)18)13(20-10(4)16)8(2)19-9(3)15/h13H,2,7H2,1,3-6H3
InChIKeyYTDFWYGRATZJAR-UHFFFAOYSA-N
XLogP1.23
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.23
H-Bond Donors ≤ 50
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-triacetyloxyhex-1-en-3-yl acetate?
The IUPAC name of 2,4,4-triacetyloxyhex-1-en-3-yl acetate (CID 88762613) is 2,4,4-triacetyloxyhex-1-en-3-yl acetate.
What is the SMILES notation for 2,4,4-triacetyloxyhex-1-en-3-yl acetate?
The canonical SMILES for 2,4,4-triacetyloxyhex-1-en-3-yl acetate is C=C(OC(C)=O)C(OC(C)=O)C(CC)(OC(C)=O)OC(C)=O.
What is the InChIKey of 2,4,4-triacetyloxyhex-1-en-3-yl acetate?
The InChIKey is YTDFWYGRATZJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O8/c1-7-14(21-11(5)17,22-12(6)18)13(20-10(4)16)8(2)19-9(3)15/h13H,2,7H2,1,3-6H3.
What are the key properties of 2,4,4-triacetyloxyhex-1-en-3-yl acetate?
2,4,4-triacetyloxyhex-1-en-3-yl acetate has a molecular weight of 316.31 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-triacetyloxyhex-1-en-3-yl acetate is sourced from PubChem (CID 88762613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).