(8E,15E)-heptadeca-1,8,15-trien-11,13-diyne

C17H22 — CID 19801361

IUPAC(8E,15E)-heptadeca-1,8,15-trien-11,13-diyne
SMILESC=CCCCCC/C=C/CC#CC#C/C=C/C
InChIInChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3/b6-4+,17-15+
InChIKeyOJWVHJFAQCYGMT-FYBNGVAASA-N
MW226.36 g/mol
LogP4.65
Rot. Bonds7

About (8E,15E)-heptadeca-1,8,15-trien-11,13-diyne

(8E,15E)-heptadeca-1,8,15-trien-11,13-diyne (PubChem CID 19801361) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is (8E,15E)-heptadeca-1,8,15-trien-11,13-diyne.

Molecular Properties

Compound Name(8E,15E)-heptadeca-1,8,15-trien-11,13-diyne
PubChem CID19801361
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name(8E,15E)-heptadeca-1,8,15-trien-11,13-diyne
SMILESC=CCCCCC/C=C/CC#CC#C/C=C/C
InChIInChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3/b6-4+,17-15+
InChIKeyOJWVHJFAQCYGMT-FYBNGVAASA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 (8E,15E)-heptadeca-1,8,15-trien-11,13-diyne?
The IUPAC name of (8E,15E)-heptadeca-1,8,15-trien-11,13-diyne (CID 19801361) is (8E,15E)-heptadeca-1,8,15-trien-11,13-diyne.
What is the SMILES notation for (8E,15E)-heptadeca-1,8,15-trien-11,13-diyne?
The canonical SMILES for (8E,15E)-heptadeca-1,8,15-trien-11,13-diyne is C=CCCCCC/C=C/CC#CC#C/C=C/C.
What is the InChIKey of (8E,15E)-heptadeca-1,8,15-trien-11,13-diyne?
The InChIKey is OJWVHJFAQCYGMT-FYBNGVAASA-N. The full InChI is InChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3/b6-4+,17-15+.
What are the key properties of (8E,15E)-heptadeca-1,8,15-trien-11,13-diyne?
(8E,15E)-heptadeca-1,8,15-trien-11,13-diyne has a molecular weight of 226.36 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,15E)-heptadeca-1,8,15-trien-11,13-diyne is sourced from PubChem (CID 19801361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).