2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane

C54H90O2S — CID 54190786

IUPAC2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane
SMILESCc1ccccc1CCC(CCCCCCCCCCCCCC1CCCO1)SC(CCCCCCCCCCCCCC1CCCO1)CCc1ccccc1C
InChIInChI=1S/C54H90O2S/c1-47-31-25-27-33-49(47)41-43-53(39-23-19-15-11-7-3-5-9-13-17-21-35-51-37-29-45-55-51)57-54(44-42-50-34-28-26-32-48(50)2)40-24-20-16-12-8-4-6-10-14-18-22-36-52-38-30-46-56-52/h25-28,31-34,51-54H,3-24,29-30,35-46H2,1-2H3
InChIKeyPIIXVGHHSCGKBI-UHFFFAOYSA-N
MW803.38 g/mol
LogP16.84
Rot. Bonds36

About 2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane

2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane (PubChem CID 54190786) has the molecular formula C54H90O2S and a molecular weight of 803.38 g/mol. Its IUPAC name is 2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane.

Molecular Properties

Compound Name2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane
PubChem CID54190786
Molecular FormulaC54H90O2S
Molecular Weight803.38 g/mol
Exact Mass802.67
IUPAC Name2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane
SMILESCc1ccccc1CCC(CCCCCCCCCCCCCC1CCCO1)SC(CCCCCCCCCCCCCC1CCCO1)CCc1ccccc1C
InChIInChI=1S/C54H90O2S/c1-47-31-25-27-33-49(47)41-43-53(39-23-19-15-11-7-3-5-9-13-17-21-35-51-37-29-45-55-51)57-54(44-42-50-34-28-26-32-48(50)2)40-24-20-16-12-8-4-6-10-14-18-22-36-52-38-30-46-56-52/h25-28,31-34,51-54H,3-24,29-30,35-46H2,1-2H3
InChIKeyPIIXVGHHSCGKBI-UHFFFAOYSA-N
XLogP16.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.38
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane?
The IUPAC name of 2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane (CID 54190786) is 2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane.
What is the SMILES notation for 2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane?
The canonical SMILES for 2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane is Cc1ccccc1CCC(CCCCCCCCCCCCCC1CCCO1)SC(CCCCCCCCCCCCCC1CCCO1)CCc1ccccc1C.
What is the InChIKey of 2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane?
The InChIKey is PIIXVGHHSCGKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H90O2S/c1-47-31-25-27-33-49(47)41-43-53(39-23-19-15-11-7-3-5-9-13-17-21-35-51-37-29-45-55-51)57-54(44-42-50-34-28-26-32-48(50)2)40-24-20-16-12-8-4-6-10-14-18-22-36-52-38-30-46-56-52/h25-28,31-34,51-54H,3-24,29-30,35-46H2,1-2H3.
What are the key properties of 2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane?
2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane has a molecular weight of 803.38 g/mol, XLogP of 16.84, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-(2-methylphenyl)-14-[1-(2-methylphenyl)-16-(oxolan-2-yl)hexadecan-3-yl]sulfanylhexadecyl]oxolane is sourced from PubChem (CID 54190786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).