(E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne

C26H40 — CID 135010415

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

About (E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne

(E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne (PubChem CID 135010415) has the molecular formula C26H40 and a molecular weight of 352.61 g/mol. Its IUPAC name is (E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne.

Molecular Properties

Compound Name(E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne
PubChem CID135010415
Molecular FormulaC26H40
Molecular Weight352.61 g/mol
Exact Mass352.31
IUPAC Name(E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne
SMILESCCCCC#C/C(C#CCCCCC)=C(\C#CCCCCC)CCCC
InChIInChI=1S/C26H40/c1-5-9-13-16-19-23-25(21-12-8-4)26(22-18-15-11-7-3)24-20-17-14-10-6-2/h5-17,21H2,1-4H3/b26-25+
InChIKeyKMRDMXYLIOXLKN-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

8-Hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
CID 11984056
(z)-3,4-Dipropylhex-3-ene-1,5-diyne
CID 12585185
(7Z)-7,8-dimethyl-7-tetradecene-1,13-diyne
CID 13356668
7-Butyl-8-(hex-1-yn-1-yl)tetradec-7-ene-5,9-diyne
CID 13416359
9-Hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne
CID 13416360
6-Pent-1-ynyl-7-propyldodec-6-en-4,8-diyne
CID 13416361
(E)-5,6-dimethylundec-5-en-1,9-diyne
CID 15627593
(E)-12,13-diethynyltetracos-12-ene
CID 101901296
(3E,7E,11E)-7,8-dibutyl-2,2,13,13-tetramethyltetradeca-3,7,11-trien-5,9-diyne
CID 102473889
(E)-12,13-bis(prop-1-ynyl)tetracos-12-ene
CID 102583899
5,9-Dimethyltetradeca-5,9-dien-7-yne
CID 129660455
Tributylvinylethynylstannane
CID 129803710

Frequently Asked Questions

What is the IUPAC name of (E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne?
The IUPAC name of (E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne (CID 135010415) is (E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne.
What is the SMILES notation for (E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne?
The canonical SMILES for (E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne is CCCCC#C/C(C#CCCCCC)=C(\C#CCCCCC)CCCC.
What is the InChIKey of (E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne?
The InChIKey is KMRDMXYLIOXLKN-OCEACIFDSA-N. The full InChI is InChI=1S/C26H40/c1-5-9-13-16-19-23-25(21-12-8-4)26(22-18-15-11-7-3)24-20-17-14-10-6-2/h5-17,21H2,1-4H3/b26-25+.
What are the key properties of (E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne?
(E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-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-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne is sourced from PubChem (CID 135010415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).