3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan

C33H48O — CID 89431367

IUPAC3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan
SMILESC#CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1
InChIInChI=1S/C33H48O/c1-7-8-14-28(2)15-9-16-29(3)17-10-18-30(4)19-11-20-31(5)21-12-22-32(6)23-13-24-33-25-26-34-27-33/h1,15,17,19,21,23,25-27H,8-14,16,18,20,22,24H2,2-6H3/b28-15+,29-17+,30-19+,31-21+,32-23+
InChIKeyRAWLNXAAUDUFPL-IRVXXIIISA-N
MW460.75 g/mol
LogP10.48
Rot. Bonds17

About 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan

3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan (PubChem CID 89431367) has the molecular formula C33H48O and a molecular weight of 460.75 g/mol. Its IUPAC name is 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan.

Molecular Properties

Compound Name3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan
PubChem CID89431367
Molecular FormulaC33H48O
Molecular Weight460.75 g/mol
Exact Mass460.37
IUPAC Name3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan
SMILESC#CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1
InChIInChI=1S/C33H48O/c1-7-8-14-28(2)15-9-16-29(3)17-10-18-30(4)19-11-20-31(5)21-12-22-32(6)23-13-24-33-25-26-34-27-33/h1,15,17,19,21,23,25-27H,8-14,16,18,20,22,24H2,2-6H3/b28-15+,29-17+,30-19+,31-21+,32-23+
InChIKeyRAWLNXAAUDUFPL-IRVXXIIISA-N
XLogP10.48
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4,8,12,16-tetramethylnonadeca-3,7,11,15-tetraen-18-ynyl)furan
CID 123470713
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
3-(4,8,12,16-tetramethylhenicosa-3,7,11,15,19-pentaenyl)furan
CID 123177359
3-(4,8,12,16-tetramethylicosa-3,7,11,15,18-pentaenyl)furan
CID 123271436
3-[(3E,7E,11E)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]furan
CID 54588647
3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan
CID 89431414
3-(4,8-dimethylpentadeca-3,7-dienyl)furan
CID 74218572
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one
CID 162994880
4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine
CID 155811540
(2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid
CID 25158445
(3E,7E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,7-dien-6-one
CID 15625486

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan?
The IUPAC name of 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan (CID 89431367) is 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan.
What is the SMILES notation for 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan?
The canonical SMILES for 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan is C#CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1.
What is the InChIKey of 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan?
The InChIKey is RAWLNXAAUDUFPL-IRVXXIIISA-N. The full InChI is InChI=1S/C33H48O/c1-7-8-14-28(2)15-9-16-29(3)17-10-18-30(4)19-11-20-31(5)21-12-22-32(6)23-13-24-33-25-26-34-27-33/h1,15,17,19,21,23,25-27H,8-14,16,18,20,22,24H2,2-6H3/b28-15+,29-17+,30-19+,31-21+,32-23+.
What are the key properties of 3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan?
3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan has a molecular weight of 460.75 g/mol, XLogP of 10.48, 17 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,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan is sourced from PubChem (CID 89431367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).