(7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one

C15H18O — CID 101416443

IUPAC(7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one
SMILESC/C=C/C#CC#C/C=C/CCC(=O)CCC
InChIInChI=1S/C15H18O/c1-3-5-6-7-8-9-10-11-12-14-15(16)13-4-2/h3,5,10-11H,4,12-14H2,1-2H3/b5-3+,11-10+
InChIKeyZDZSHEXCQDGPTA-SALZOXGJSA-N
MW214.31 g/mol
LogP3.27
Rot. Bonds5

About (7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one

(7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one (PubChem CID 101416443) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one.

Molecular Properties

Compound Name(7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one
PubChem CID101416443
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one
SMILESC/C=C/C#CC#C/C=C/CCC(=O)CCC
InChIInChI=1S/C15H18O/c1-3-5-6-7-8-9-10-11-12-14-15(16)13-4-2/h3,5,10-11H,4,12-14H2,1-2H3/b5-3+,11-10+
InChIKeyZDZSHEXCQDGPTA-SALZOXGJSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one?
The IUPAC name of (7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one (CID 101416443) is (7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one.
What is the SMILES notation for (7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one?
The canonical SMILES for (7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one is C/C=C/C#CC#C/C=C/CCC(=O)CCC.
What is the InChIKey of (7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one?
The InChIKey is ZDZSHEXCQDGPTA-SALZOXGJSA-N. The full InChI is InChI=1S/C15H18O/c1-3-5-6-7-8-9-10-11-12-14-15(16)13-4-2/h3,5,10-11H,4,12-14H2,1-2H3/b5-3+,11-10+.
What are the key properties of (7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one?
(7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one has a molecular weight of 214.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,13E)-pentadeca-7,13-dien-9,11-diyn-4-one is sourced from PubChem (CID 101416443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).