(4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne

C22H36 — CID 140820993

IUPAC(4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne
SMILESC#CC/C=C(\C)CC/C=C(\C)CCCC(C)CCC=C(C)C
InChIInChI=1S/C22H36/c1-7-8-13-20(4)15-10-17-22(6)18-11-16-21(5)14-9-12-19(2)3/h1,12-13,17,21H,8-11,14-16,18H2,2-6H3/b20-13+,22-17+
InChIKeyCKUAUXHCFBQCRA-VFPVYGPPSA-N
MW300.53 g/mol
LogP7.24
Rot. Bonds11

About (4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne

(4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne (PubChem CID 140820993) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is (4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne.

Molecular Properties

Compound Name(4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne
PubChem CID140820993
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name(4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne
SMILESC#CC/C=C(\C)CC/C=C(\C)CCCC(C)CCC=C(C)C
InChIInChI=1S/C22H36/c1-7-8-13-20(4)15-10-17-22(6)18-11-16-21(5)14-9-12-19(2)3/h1,12-13,17,21H,8-11,14-16,18H2,2-6H3/b20-13+,22-17+
InChIKeyCKUAUXHCFBQCRA-VFPVYGPPSA-N
XLogP7.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne with MolForge

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Launch Full Analysis

Related Compounds

(2E,6E,11S)-3,7,11,15-tetramethylhexadeca-2,6,14-trien-1-ol
CID 122388579
3,7,11,15-tetramethylhexadeca-10,14-dien-1-yn-3-ol
CID 162691534
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91-tricosamethyldononaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90-docosaen-1-ol
CID 139698175
(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34,38,42,46-undecaen-1-ol
CID 91820232
(6E,10E,14E,18E,22E,26Z,30E,34E,38E,42E,46Z,50E,54E,58E,62E,66E,70E,74Z)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-ol
CID 11818896
3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87-docosamethyloctaoctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86-henicosaen-1-ol
CID 139698181
6,10-dimethylundec-9-en-1-yne
CID 175139097
(6E,14E,19Z,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,14,19,26,30-pentaen-3-one
CID 172908729
(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
CID 172908659
(E)-2,6,10,13-tetramethyltetradec-6-ene
CID 58292425
2,6,10,15,19,23-hexamethyltetracosa-1,5,14,18,22-pentaen-4-ol
CID 162973522
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne?
The IUPAC name of (4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne (CID 140820993) is (4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne.
What is the SMILES notation for (4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne?
The canonical SMILES for (4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne is C#CC/C=C(\C)CC/C=C(\C)CCCC(C)CCC=C(C)C.
What is the InChIKey of (4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne?
The InChIKey is CKUAUXHCFBQCRA-VFPVYGPPSA-N. The full InChI is InChI=1S/C22H36/c1-7-8-13-20(4)15-10-17-22(6)18-11-16-21(5)14-9-12-19(2)3/h1,12-13,17,21H,8-11,14-16,18H2,2-6H3/b20-13+,22-17+.
What are the key properties of (4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne?
(4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne has a molecular weight of 300.53 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-5,9,13,17-tetramethyloctadeca-4,8,16-trien-1-yne is sourced from PubChem (CID 140820993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).