(E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne

C26H40 — CID 135010419

IUPAC(E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
SMILESCCCCC#C/C(C#CCCCCC)=C(\C#CCCCC)CCCCC
InChIInChI=1S/C26H40/c1-5-9-13-16-20-24-26(23-19-15-11-7-3)25(21-17-12-8-4)22-18-14-10-6-2/h5-17,21H2,1-4H3/b26-25+
InChIKeyMJSZUXYNMLNJRZ-OCEACIFDSA-N
MW352.61 g/mol
LogP7.83
Rot. Bonds11

About (E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne

(E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne (PubChem CID 135010419) has the molecular formula C26H40 and a molecular weight of 352.61 g/mol. Its IUPAC name is (E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne.

Molecular Properties

Compound Name(E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
PubChem CID135010419
Molecular FormulaC26H40
Molecular Weight352.61 g/mol
Exact Mass352.31
IUPAC Name(E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
SMILESCCCCC#C/C(C#CCCCCC)=C(\C#CCCCC)CCCCC
InChIInChI=1S/C26H40/c1-5-9-13-16-20-24-26(23-19-15-11-7-3)25(21-17-12-8-4)22-18-14-10-6-2/h5-17,21H2,1-4H3/b26-25+
InChIKeyMJSZUXYNMLNJRZ-OCEACIFDSA-N
XLogP7.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dibutyl-dec-5-ene
CID 11807167
8-Hexadecene, 8,9-diheptyl-
CID 634521
Tributyl-[2-(cyclohexen-1-yl)ethynyl]stannane
CID 11025666
(+)-(e)-1,2-Dipentylcyclododecene
CID 13102001
Hept-2-ynylidenecyclopentadecane
CID 86052684
7,8-Diethyltetradec-7-ene
CID 53634076
9,10-Dimethylicos-9-ene
CID 86104511
1-Methyl-2-oct-1-ynylcyclobutene
CID 10773623
(Z)-6-butyl-5-iodohexadec-5-en-9-yne
CID 10873112
(7Z)-7-butylheptadeca-7,9,10-trien-5-yne
CID 11077013
8-Hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
CID 11984056
(7Z)-7,8-dimethyl-7-tetradecene-1,13-diyne
CID 13356668

Frequently Asked Questions

What is the IUPAC name of (E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne?
The IUPAC name of (E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne (CID 135010419) is (E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne.
What is the SMILES notation for (E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne?
The canonical SMILES for (E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne is CCCCC#C/C(C#CCCCCC)=C(\C#CCCCC)CCCCC.
What is the InChIKey of (E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne?
The InChIKey is MJSZUXYNMLNJRZ-OCEACIFDSA-N. The full InChI is InChI=1S/C26H40/c1-5-9-13-16-20-24-26(23-19-15-11-7-3)25(21-17-12-8-4)22-18-14-10-6-2/h5-17,21H2,1-4H3/b26-25+.
What are the key properties of (E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne?
(E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne has a molecular weight of 352.61 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne is sourced from PubChem (CID 135010419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).