3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene

C30H46S — CID 54588649

IUPAC3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccsc1
InChIInChI=1S/C30H46S/c1-25(2)12-7-13-26(3)14-8-15-27(4)16-9-17-28(5)18-10-19-29(6)20-11-21-30-22-23-31-24-30/h12,14,16,18,20,22-24H,7-11,13,15,17,19,21H2,1-6H3/b26-14+,27-16+,28-18+,29-20+
InChIKeyMHMWGMNOUGVLJM-ZURUDOERSA-N
MW438.77 g/mol
LogP10.55
Rot. Bonds15

About 3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene

3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene (PubChem CID 54588649) has the molecular formula C30H46S and a molecular weight of 438.77 g/mol. Its IUPAC name is 3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene.

Molecular Properties

Compound Name3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene
PubChem CID54588649
Molecular FormulaC30H46S
Molecular Weight438.77 g/mol
Exact Mass438.33
IUPAC Name3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccsc1
InChIInChI=1S/C30H46S/c1-25(2)12-7-13-26(3)14-8-15-27(4)16-9-17-28(5)18-10-19-29(6)20-11-21-30-22-23-31-24-30/h12,14,16,18,20,22-24H,7-11,13,15,17,19,21H2,1-6H3/b26-14+,27-16+,28-18+,29-20+
InChIKeyMHMWGMNOUGVLJM-ZURUDOERSA-N
XLogP10.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3E,7E,11E)-4-ethyl-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]thiophene
CID 89431402
3-[(3E,7E,11E,15E)-4,8,12,16-tetramethylicosa-3,7,11,15,19-pentaenyl]thiophene
CID 89431360
3-[(3E,7E,11E,15E)-4,8,12,16-tetramethylicosa-3,7,11,15-tetraenyl]thiophene
CID 89431390
3-(4,8,12,16-tetramethylicosa-3,7,11,15-tetraenyl)thiophene
CID 123768255
3-(4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19-pentaenyl)thiophene
CID 123295614
3-(4-methoxypent-3-enyl)thiophene
CID 163190308
(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
6-methyl-N-(2-thiophen-3-ylethyl)hept-5-en-2-amine
CID 115708370
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
CID 15545601
1-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxybenzene
CID 68508341

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene?
The IUPAC name of 3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene (CID 54588649) is 3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene.
What is the SMILES notation for 3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene?
The canonical SMILES for 3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccsc1.
What is the InChIKey of 3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene?
The InChIKey is MHMWGMNOUGVLJM-ZURUDOERSA-N. The full InChI is InChI=1S/C30H46S/c1-25(2)12-7-13-26(3)14-8-15-27(4)16-9-17-28(5)18-10-19-29(6)20-11-21-30-22-23-31-24-30/h12,14,16,18,20,22-24H,7-11,13,15,17,19,21H2,1-6H3/b26-14+,27-16+,28-18+,29-20+.
What are the key properties of 3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene?
3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene has a molecular weight of 438.77 g/mol, XLogP of 10.55, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene is sourced from PubChem (CID 54588649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).