(5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne

C33H52 — CID 101001219

IUPAC(5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne
SMILESC#CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C33H52/c1-9-10-11-18-29(4)20-13-22-31(6)24-15-26-33(8)27-16-25-32(7)23-14-21-30(5)19-12-17-28(2)3/h1,17-18,21-22,25-26H,10-16,19-20,23-24,27H2,2-8H3/b29-18+,30-21+,31-22+,32-25+,33-26+
InChIKeyALIPEORNUPLDQA-VRPJQTMLSA-N
MW448.78 g/mol
LogP11.00
Rot. Bonds17

About (5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne

(5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne (PubChem CID 101001219) has the molecular formula C33H52 and a molecular weight of 448.78 g/mol. Its IUPAC name is (5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne.

Molecular Properties

Compound Name(5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne
PubChem CID101001219
Molecular FormulaC33H52
Molecular Weight448.78 g/mol
Exact Mass448.41
IUPAC Name(5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne
SMILESC#CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C33H52/c1-9-10-11-18-29(4)20-13-22-31(6)24-15-26-33(8)27-16-25-32(7)23-14-21-30(5)19-12-17-28(2)3/h1,17-18,21-22,25-26H,10-16,19-20,23-24,27H2,2-8H3/b29-18+,30-21+,31-22+,32-25+,33-26+
InChIKeyALIPEORNUPLDQA-VRPJQTMLSA-N
XLogP11.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lycopersene
CID 5365816
2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-octaene
CID 101719
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
2,6,10,14,18,22,26,30,34-Nonamethylpentatriaconta-1,5,9,13,17,21,25,29,33-nonaene
CID 162885460
(5E)-6,10-Dimethyl-5,9-undecadien-1-yne
CID 5365876
7-Methyl-3-methyleneoct-6-en-1-yne
CID 11018920
(5Z)-6,10-dimethylundeca-5,9-dien-1-yne
CID 11286780
Hept-2-ynylidenecyclopentadecane
CID 86052684
(5E,9E,13E,17E,21E,25E,29E)-2,6,10,14,18,22,26,30,34-nonamethylpentatriaconta-1,5,9,13,17,21,25,29,33-nonaene
CID 101528291
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-1-yne
CID 10955809
7-Methyloct-6-en-1-yne
CID 13778276

Frequently Asked Questions

What is the IUPAC name of (5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne?
The IUPAC name of (5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne (CID 101001219) is (5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne.
What is the SMILES notation for (5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne?
The canonical SMILES for (5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne is C#CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne?
The InChIKey is ALIPEORNUPLDQA-VRPJQTMLSA-N. The full InChI is InChI=1S/C33H52/c1-9-10-11-18-29(4)20-13-22-31(6)24-15-26-33(8)27-16-25-32(7)23-14-21-30(5)19-12-17-28(2)3/h1,17-18,21-22,25-26H,10-16,19-20,23-24,27H2,2-8H3/b29-18+,30-21+,31-22+,32-25+,33-26+.
What are the key properties of (5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne?
(5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne has a molecular weight of 448.78 g/mol, XLogP of 11.00, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E,13E,17E,21E)-6,10,14,18,22,26-hexamethylheptacosa-5,9,13,17,21,25-hexaen-1-yne is sourced from PubChem (CID 101001219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).