[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene

C43H60OS — CID 10531991

IUPAC[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/COCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C43H60OS/c1-35(2)18-14-19-36(3)20-15-21-37(4)22-16-24-39(6)32-43(45-42-28-12-9-13-29-42)33-40(7)25-17-23-38(5)30-31-44-34-41-26-10-8-11-27-41/h8-13,18,20,22,25-30,32,43H,14-17,19,21,23-24,31,33-34H2,1-7H3/b36-20+,37-22+,38-30+,39-32+,40-25+
InChIKeyRWUSIIQCDDNFAH-BVKBEOOBSA-N
MW625.02 g/mol
LogP13.57
Rot. Bonds21

About [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene

[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene (PubChem CID 10531991) has the molecular formula C43H60OS and a molecular weight of 625.02 g/mol. Its IUPAC name is [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene
PubChem CID10531991
Molecular FormulaC43H60OS
Molecular Weight625.02 g/mol
Exact Mass624.44
IUPAC Name[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/COCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C43H60OS/c1-35(2)18-14-19-36(3)20-15-21-37(4)22-16-24-39(6)32-43(45-42-28-12-9-13-29-42)33-40(7)25-17-23-38(5)30-31-44-34-41-26-10-8-11-27-41/h8-13,18,20,22,25-30,32,43H,14-17,19,21,23-24,31,33-34H2,1-7H3/b36-20+,37-22+,38-30+,39-32+,40-25+
InChIKeyRWUSIIQCDDNFAH-BVKBEOOBSA-N
XLogP13.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene with MolForge

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Related Compounds

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(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene?
The IUPAC name of [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene (CID 10531991) is [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene.
What is the SMILES notation for [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene?
The canonical SMILES for [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/COCc1ccccc1)Sc1ccccc1.
What is the InChIKey of [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene?
The InChIKey is RWUSIIQCDDNFAH-BVKBEOOBSA-N. The full InChI is InChI=1S/C43H60OS/c1-35(2)18-14-19-36(3)20-15-21-37(4)22-16-24-39(6)32-43(45-42-28-12-9-13-29-42)33-40(7)25-17-23-38(5)30-31-44-34-41-26-10-8-11-27-41/h8-13,18,20,22,25-30,32,43H,14-17,19,21,23-24,31,33-34H2,1-7H3/b36-20+,37-22+,38-30+,39-32+,40-25+.
What are the key properties of [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene?
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene has a molecular weight of 625.02 g/mol, XLogP of 13.57, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene is sourced from PubChem (CID 10531991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).