2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane

C54H90O2S — CID 70456596

IUPAC2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane
SMILESCc1ccccc1CCC(CCCCCCCCCCCCCSCCCCCCCCCCCCCC(CCc1ccccc1C)C1CCCO1)C1CCCO1
InChIInChI=1S/C54H90O2S/c1-47-31-23-25-33-49(47)39-41-51(53-37-29-43-55-53)35-21-17-13-9-5-3-7-11-15-19-27-45-57-46-28-20-16-12-8-4-6-10-14-18-22-36-52(54-38-30-44-56-54)42-40-50-34-26-24-32-48(50)2/h23-26,31-34,51-54H,3-22,27-30,35-46H2,1-2H3
InChIKeyIDCZQMWJRXWPQT-UHFFFAOYSA-N
MW803.38 g/mol
LogP16.55
Rot. Bonds36

About 2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane

2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane (PubChem CID 70456596) has the molecular formula C54H90O2S and a molecular weight of 803.38 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane
PubChem CID70456596
Molecular FormulaC54H90O2S
Molecular Weight803.38 g/mol
Exact Mass802.67
IUPAC Name2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane
SMILESCc1ccccc1CCC(CCCCCCCCCCCCCSCCCCCCCCCCCCCC(CCc1ccccc1C)C1CCCO1)C1CCCO1
InChIInChI=1S/C54H90O2S/c1-47-31-23-25-33-49(47)39-41-51(53-37-29-43-55-53)35-21-17-13-9-5-3-7-11-15-19-27-45-57-46-28-20-16-12-8-4-6-10-14-18-22-36-52(54-38-30-44-56-54)42-40-50-34-26-24-32-48(50)2/h23-26,31-34,51-54H,3-22,27-30,35-46H2,1-2H3
InChIKeyIDCZQMWJRXWPQT-UHFFFAOYSA-N
XLogP16.55
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 ≤ 516.55
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-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane?
The IUPAC name of 2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane (CID 70456596) is 2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane.
What is the SMILES notation for 2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane?
The canonical SMILES for 2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane is Cc1ccccc1CCC(CCCCCCCCCCCCCSCCCCCCCCCCCCCC(CCc1ccccc1C)C1CCCO1)C1CCCO1.
What is the InChIKey of 2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane?
The InChIKey is IDCZQMWJRXWPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H90O2S/c1-47-31-23-25-33-49(47)39-41-51(53-37-29-43-55-53)35-21-17-13-9-5-3-7-11-15-19-27-45-57-46-28-20-16-12-8-4-6-10-14-18-22-36-52(54-38-30-44-56-54)42-40-50-34-26-24-32-48(50)2/h23-26,31-34,51-54H,3-22,27-30,35-46H2,1-2H3.
What are the key properties of 2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane?
2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane has a molecular weight of 803.38 g/mol, XLogP of 16.55, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)-16-[16-(2-methylphenyl)-14-(oxolan-2-yl)hexadecyl]sulfanylhexadecan-3-yl]oxolane is sourced from PubChem (CID 70456596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).