(4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne

C17H26 — CID 15721129

IUPAC(4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne
SMILESCC#C/C(C)=C/C=C=C(CCCC)CCCC
InChIInChI=1S/C17H26/c1-5-8-13-17(14-9-6-2)15-10-12-16(4)11-7-3/h10,12H,5-6,8-9,13-14H2,1-4H3/b16-12+
InChIKeyBJXDISSJROEYLH-FOWTUZBSSA-N
MW230.39 g/mol
LogP5.42
Rot. Bonds7

About (4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne

(4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne (PubChem CID 15721129) has the molecular formula C17H26 and a molecular weight of 230.39 g/mol. Its IUPAC name is (4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne.

Molecular Properties

Compound Name(4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne
PubChem CID15721129
Molecular FormulaC17H26
Molecular Weight230.39 g/mol
Exact Mass230.20
IUPAC Name(4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne
SMILESCC#C/C(C)=C/C=C=C(CCCC)CCCC
InChIInChI=1S/C17H26/c1-5-8-13-17(14-9-6-2)15-10-12-16(4)11-7-3/h10,12H,5-6,8-9,13-14H2,1-4H3/b16-12+
InChIKeyBJXDISSJROEYLH-FOWTUZBSSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(7E,9Z)-5-butyl-7,10-dimethyldodeca-1,3,4,7,9,11-hexaene
CID 162524809
4-ethyldeca-2,3-diene
CID 71328652
(6E,8E)-6,9-dimethyltetradeca-6,8-diene
CID 16741365
3-methyloct-2-enal
CID 54333143
(2S)-4-(2-methylprop-1-enylidene)octan-2-ol
CID 71419807
2-pentyltetradec-1-en-1-one
CID 175773273
dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one
CID 162497196
tert-butyl-dimethyl-(4-pentylnona-2,3-dienoxy)silane
CID 172639663
2-ethenylidenehexan-1-ol
CID 14968812
hexan-2-one;molecular nitrogen
CID 174442577
octadecakis(hexane);nonan-2-one
CID 173226284
ethene;hexan-2-one
CID 88765599

Frequently Asked Questions

What is the IUPAC name of (4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne?
The IUPAC name of (4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne (CID 15721129) is (4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne.
What is the SMILES notation for (4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne?
The canonical SMILES for (4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne is CC#C/C(C)=C/C=C=C(CCCC)CCCC.
What is the InChIKey of (4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne?
The InChIKey is BJXDISSJROEYLH-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H26/c1-5-8-13-17(14-9-6-2)15-10-12-16(4)11-7-3/h10,12H,5-6,8-9,13-14H2,1-4H3/b16-12+.
What are the key properties of (4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne?
(4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne has a molecular weight of 230.39 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne is sourced from PubChem (CID 15721129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).