4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate

C17H18O4 — CID 85159008

IUPAC4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate
SMILESC=CC(OC(C)=O)C(C=CC#CC#CC=CC)OC(C)=O
InChIInChI=1S/C17H18O4/c1-5-7-8-9-10-11-12-13-17(21-15(4)19)16(6-2)20-14(3)18/h5-7,12-13,16-17H,2H2,1,3-4H3
InChIKeyDNTJYQJNHFCXDN-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.17
Rot. Bonds5

About 4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate

4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate (PubChem CID 85159008) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate.

Molecular Properties

Compound Name4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate
PubChem CID85159008
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate
SMILESC=CC(OC(C)=O)C(C=CC#CC#CC=CC)OC(C)=O
InChIInChI=1S/C17H18O4/c1-5-7-8-9-10-11-12-13-17(21-15(4)19)16(6-2)20-14(3)18/h5-7,12-13,16-17H,2H2,1,3-4H3
InChIKeyDNTJYQJNHFCXDN-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate?
The IUPAC name of 4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate (CID 85159008) is 4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate.
What is the SMILES notation for 4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate?
The canonical SMILES for 4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate is C=CC(OC(C)=O)C(C=CC#CC#CC=CC)OC(C)=O.
What is the InChIKey of 4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate?
The InChIKey is DNTJYQJNHFCXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-5-7-8-9-10-11-12-13-17(21-15(4)19)16(6-2)20-14(3)18/h5-7,12-13,16-17H,2H2,1,3-4H3.
What are the key properties of 4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate?
4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate has a molecular weight of 286.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate is sourced from PubChem (CID 85159008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).