3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate

C18H22O4 — CID 54267231

IUPAC3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate
SMILESCCCC#CC#CCCCC=C(C=COC(C)=O)OC(C)=O
InChIInChI=1S/C18H22O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h13-15H,4-5,10-12H2,1-3H3
InChIKeyRHPPJKHWLYSWQI-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.49
Rot. Bonds7

About 3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate

3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate (PubChem CID 54267231) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate.

Molecular Properties

Compound Name3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate
PubChem CID54267231
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate
SMILESCCCC#CC#CCCCC=C(C=COC(C)=O)OC(C)=O
InChIInChI=1S/C18H22O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h13-15H,4-5,10-12H2,1-3H3
InChIKeyRHPPJKHWLYSWQI-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate?
The IUPAC name of 3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate (CID 54267231) is 3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate.
What is the SMILES notation for 3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate?
The canonical SMILES for 3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate is CCCC#CC#CCCCC=C(C=COC(C)=O)OC(C)=O.
What is the InChIKey of 3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate?
The InChIKey is RHPPJKHWLYSWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h13-15H,4-5,10-12H2,1-3H3.
What are the key properties of 3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate?
3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate has a molecular weight of 302.37 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxytetradeca-1,3-dien-8,10-diynyl acetate is sourced from PubChem (CID 54267231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).