13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene

C40H65I — CID 54091067

IUPAC13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(I)(C=C(C)CCC=C(C)C)CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C40H65I/c1-32(2)17-12-20-35(7)22-15-24-37(9)27-29-40(41,31-39(11)26-14-19-34(5)6)30-28-38(10)25-16-23-36(8)21-13-18-33(3)4/h17-19,22-23,27-28,31H,12-16,20-21,24-26,29-30H2,1-11H3
InChIKeyMTWSQQYUOIWXDF-UHFFFAOYSA-N
MW672.86 g/mol
LogP14.47
Rot. Bonds20

About 13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene

13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene (PubChem CID 54091067) has the molecular formula C40H65I and a molecular weight of 672.86 g/mol. Its IUPAC name is 13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene.

Molecular Properties

Compound Name13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene
PubChem CID54091067
Molecular FormulaC40H65I
Molecular Weight672.86 g/mol
Exact Mass672.41
IUPAC Name13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(I)(C=C(C)CCC=C(C)C)CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C40H65I/c1-32(2)17-12-20-35(7)22-15-24-37(9)27-29-40(41,31-39(11)26-14-19-34(5)6)30-28-38(10)25-16-23-36(8)21-13-18-33(3)4/h17-19,22-23,27-28,31H,12-16,20-21,24-26,29-30H2,1-11H3
InChIKeyMTWSQQYUOIWXDF-UHFFFAOYSA-N
XLogP14.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(6E,10Z,14E)-2,6,10,14,17,17-hexamethyloctadeca-2,6,10,14-tetraene;(6Z,10E)-2,6,10,13,13-pentamethyltetradeca-2,6,10-triene;(6E)-2,6,9,9-tetramethyldeca-2,6-diene;2,5,5-trimethylhex-2-ene
CID 163844448
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(4Z)-2,5,9-trimethyldeca-4,8-dien-2-ol
CID 24976055
(2E,10E)-1-iodo-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 175339928
1-bromo-2,6,10-trimethylundeca-1,5,9-triene
CID 86044295
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 5362831

Frequently Asked Questions

What is the IUPAC name of 13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene?
The IUPAC name of 13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene (CID 54091067) is 13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene.
What is the SMILES notation for 13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene?
The canonical SMILES for 13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene is CC(C)=CCCC(C)=CCCC(C)=CCC(I)(C=C(C)CCC=C(C)C)CC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene?
The InChIKey is MTWSQQYUOIWXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65I/c1-32(2)17-12-20-35(7)22-15-24-37(9)27-29-40(41,31-39(11)26-14-19-34(5)6)30-28-38(10)25-16-23-36(8)21-13-18-33(3)4/h17-19,22-23,27-28,31H,12-16,20-21,24-26,29-30H2,1-11H3.
What are the key properties of 13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene?
13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene has a molecular weight of 672.86 g/mol, XLogP of 14.47, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,6-dimethylhepta-1,5-dienyl)-13-iodo-2,6,10,16,20,24-hexamethylpentacosa-2,6,10,15,19,23-hexaene is sourced from PubChem (CID 54091067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).