9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate

C23H30O6 — CID 15081414

IUPAC9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate
SMILESC=CCCCCCC(OC(C)=O)C(CC#CC#CC(C=C)OC(C)=O)OC(C)=O
InChIInChI=1S/C23H30O6/c1-6-8-9-10-13-16-22(28-19(4)25)23(29-20(5)26)17-14-11-12-15-21(7-2)27-18(3)24/h6-7,21-23H,1-2,8-10,13,16-17H2,3-5H3
InChIKeyDJKKKMDXVJHGSD-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.50
Rot. Bonds12

About 9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate

9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate (PubChem CID 15081414) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate.

Molecular Properties

Compound Name9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate
PubChem CID15081414
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate
SMILESC=CCCCCCC(OC(C)=O)C(CC#CC#CC(C=C)OC(C)=O)OC(C)=O
InChIInChI=1S/C23H30O6/c1-6-8-9-10-13-16-22(28-19(4)25)23(29-20(5)26)17-14-11-12-15-21(7-2)27-18(3)24/h6-7,21-23H,1-2,8-10,13,16-17H2,3-5H3
InChIKeyDJKKKMDXVJHGSD-UHFFFAOYSA-N
XLogP3.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate?
The IUPAC name of 9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate (CID 15081414) is 9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate.
What is the SMILES notation for 9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate?
The canonical SMILES for 9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate is C=CCCCCCC(OC(C)=O)C(CC#CC#CC(C=C)OC(C)=O)OC(C)=O.
What is the InChIKey of 9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate?
The InChIKey is DJKKKMDXVJHGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-6-8-9-10-13-16-22(28-19(4)25)23(29-20(5)26)17-14-11-12-15-21(7-2)27-18(3)24/h6-7,21-23H,1-2,8-10,13,16-17H2,3-5H3.
What are the key properties of 9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate?
9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate has a molecular weight of 402.49 g/mol, XLogP of 3.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate is sourced from PubChem (CID 15081414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).