[(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate

C17H20O4 — CID 6443553

IUPAC[(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate
SMILESC/C=C/C#CC#C/C=C/CC(CCOC(C)=O)OC(C)=O
InChIInChI=1S/C17H20O4/c1-4-5-6-7-8-9-10-11-12-17(21-16(3)19)13-14-20-15(2)18/h4-5,10-11,17H,12-14H2,1-3H3/b5-4+,11-10+
InChIKeySKFGFFNYYMHHMG-PMXBNEBOSA-N
MW288.34 g/mol
LogP2.40
Rot. Bonds6

About [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate

[(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate (PubChem CID 6443553) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate.

Molecular Properties

Compound Name[(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate
PubChem CID6443553
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate
SMILESC/C=C/C#CC#C/C=C/CC(CCOC(C)=O)OC(C)=O
InChIInChI=1S/C17H20O4/c1-4-5-6-7-8-9-10-11-12-17(21-16(3)19)13-14-20-15(2)18/h4-5,10-11,17H,12-14H2,1-3H3/b5-4+,11-10+
InChIKeySKFGFFNYYMHHMG-PMXBNEBOSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate?
The IUPAC name of [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate (CID 6443553) is [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate.
What is the SMILES notation for [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate?
The canonical SMILES for [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate is C/C=C/C#CC#C/C=C/CC(CCOC(C)=O)OC(C)=O.
What is the InChIKey of [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate?
The InChIKey is SKFGFFNYYMHHMG-PMXBNEBOSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-5-6-7-8-9-10-11-12-17(21-16(3)19)13-14-20-15(2)18/h4-5,10-11,17H,12-14H2,1-3H3/b5-4+,11-10+.
What are the key properties of [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate?
[(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate has a molecular weight of 288.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate is sourced from PubChem (CID 6443553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).