(5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne

C17H26 — CID 14979783

IUPAC(5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne
SMILESCCCCC#C/C(=C\C=C=C(C)C)CCCC
InChIInChI=1S/C17H26/c1-5-7-9-10-14-17(13-8-6-2)15-11-12-16(3)4/h11,15H,5-9,13H2,1-4H3/b17-15-
InChIKeyXYMFEAWYCHAZFD-ICFOKQHNSA-N
MW230.39 g/mol
LogP5.42
Rot. Bonds6

About (5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne

(5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne (PubChem CID 14979783) has the molecular formula C17H26 and a molecular weight of 230.39 g/mol. Its IUPAC name is (5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne.

Molecular Properties

Compound Name(5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne
PubChem CID14979783
Molecular FormulaC17H26
Molecular Weight230.39 g/mol
Exact Mass230.20
IUPAC Name(5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne
SMILESCCCCC#C/C(=C\C=C=C(C)C)CCCC
InChIInChI=1S/C17H26/c1-5-7-9-10-14-17(13-8-6-2)15-11-12-16(3)4/h11,15H,5-9,13H2,1-4H3/b17-15-
InChIKeyXYMFEAWYCHAZFD-ICFOKQHNSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.39
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(all-E)-1,7,9-Heptadecatriene-11,13,15-triyne
CID 14409592
7-Ethyl-3,11-dimethyldodeca-1,3,6,10-tetraene
CID 14753114
1,7,9,15-Heptadecatetraene-11,13-diyne
CID 6442686
Heptadeca-1,7,9-trien-11,13,15-triyne
CID 72731071
CID 72738899
CID 72738899
CID 72738900
CID 72738900
Heptadeca-2,8,10-trien-4,6-diyne
CID 153991204
4,5-Diethyl-3,5-octadiene
CID 5368963
(3Z,5E)-4,5-diethyl-octa-3,5-diene
CID 5358324
5,9,14,18,22-Pentamethyl-tricosa-5,9,13,17,21-pentaen-1-yne
CID 14544609
5,9,14,18-Tetramethyl-docosa-5,9,13,17-tetraene-1,21-diyne
CID 14544610
Heptadeca-1,7,9,15-tetraen-11,13-diyne
CID 182354

Frequently Asked Questions

What is the IUPAC name of (5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne?
The IUPAC name of (5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne (CID 14979783) is (5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne.
What is the SMILES notation for (5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne?
The canonical SMILES for (5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne is CCCCC#C/C(=C\C=C=C(C)C)CCCC.
What is the InChIKey of (5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne?
The InChIKey is XYMFEAWYCHAZFD-ICFOKQHNSA-N. The full InChI is InChI=1S/C17H26/c1-5-7-9-10-14-17(13-8-6-2)15-11-12-16(3)4/h11,15H,5-9,13H2,1-4H3/b17-15-.
What are the key properties of (5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne?
(5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne has a molecular weight of 230.39 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne is sourced from PubChem (CID 14979783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).