(6,7-diacetyloxy-5-ethylheptyl) acetate

C15H26O6 — CID 58937572

IUPAC(6,7-diacetyloxy-5-ethylheptyl) acetate
SMILESCCC(CCCCOC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C15H26O6/c1-5-14(8-6-7-9-19-11(2)16)15(21-13(4)18)10-20-12(3)17/h14-15H,5-10H2,1-4H3
InChIKeyJZIAVAJMJXAJQX-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.24
Rot. Bonds10

About (6,7-diacetyloxy-5-ethylheptyl) acetate

(6,7-diacetyloxy-5-ethylheptyl) acetate (PubChem CID 58937572) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (6,7-diacetyloxy-5-ethylheptyl) acetate.

Molecular Properties

Compound Name(6,7-diacetyloxy-5-ethylheptyl) acetate
PubChem CID58937572
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(6,7-diacetyloxy-5-ethylheptyl) acetate
SMILESCCC(CCCCOC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C15H26O6/c1-5-14(8-6-7-9-19-11(2)16)15(21-13(4)18)10-20-12(3)17/h14-15H,5-10H2,1-4H3
InChIKeyJZIAVAJMJXAJQX-UHFFFAOYSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (6,7-diacetyloxy-5-ethylheptyl) acetate?
The IUPAC name of (6,7-diacetyloxy-5-ethylheptyl) acetate (CID 58937572) is (6,7-diacetyloxy-5-ethylheptyl) acetate.
What is the SMILES notation for (6,7-diacetyloxy-5-ethylheptyl) acetate?
The canonical SMILES for (6,7-diacetyloxy-5-ethylheptyl) acetate is CCC(CCCCOC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of (6,7-diacetyloxy-5-ethylheptyl) acetate?
The InChIKey is JZIAVAJMJXAJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-5-14(8-6-7-9-19-11(2)16)15(21-13(4)18)10-20-12(3)17/h14-15H,5-10H2,1-4H3.
What are the key properties of (6,7-diacetyloxy-5-ethylheptyl) acetate?
(6,7-diacetyloxy-5-ethylheptyl) acetate has a molecular weight of 302.37 g/mol, XLogP of 2.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diacetyloxy-5-ethylheptyl) acetate is sourced from PubChem (CID 58937572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).