2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate

C50H100O5S — CID 135127349

IUPAC2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate
SMILESCCCCCCCCCCCCCCCCCCCC(COC(=O)SCC(C)(C)OCCC(C)(C)OC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H100O5S/c1-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-47(45-54-48(51)56-46-50(5,6)55-44-42-49(3,4)52-7)53-43-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-2/h47H,8-46H2,1-7H3
InChIKeyPAQNUSHGDQDGMG-UHFFFAOYSA-N
MW813.41 g/mol
LogP17.15
Rot. Bonds45

About 2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate

2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate (PubChem CID 135127349) has the molecular formula C50H100O5S and a molecular weight of 813.41 g/mol. Its IUPAC name is 2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate.

Molecular Properties

Compound Name2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate
PubChem CID135127349
Molecular FormulaC50H100O5S
Molecular Weight813.41 g/mol
Exact Mass812.73
IUPAC Name2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate
SMILESCCCCCCCCCCCCCCCCCCCC(COC(=O)SCC(C)(C)OCCC(C)(C)OC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H100O5S/c1-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-47(45-54-48(51)56-46-50(5,6)55-44-42-49(3,4)52-7)53-43-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-2/h47H,8-46H2,1-7H3
InChIKeyPAQNUSHGDQDGMG-UHFFFAOYSA-N
XLogP17.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.41
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide
CID 143880295
2-octadecylsulfanylhenicosyl 6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptanoate
CID 123351469
5-(3-methoxy-3-methylbutoxy)-2,2,3,3-tetramethyl-N-(2-octadecoxyhenicosyl)hexanamide
CID 130316255
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-(2-octadecylsulfanylhenicosyl)carbamate
CID 123937474
[2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate
CID 126747782
2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 138458679
2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid
CID 129077500
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dodecyl prop-2-enoate
CID 102433631
1-(2-dodecoxydecoxy)dodecane
CID 175347971
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide
CID 123414340

Frequently Asked Questions

What is the IUPAC name of 2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate?
The IUPAC name of 2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate (CID 135127349) is 2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate.
What is the SMILES notation for 2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate?
The canonical SMILES for 2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate is CCCCCCCCCCCCCCCCCCCC(COC(=O)SCC(C)(C)OCCC(C)(C)OC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate?
The InChIKey is PAQNUSHGDQDGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100O5S/c1-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-47(45-54-48(51)56-46-50(5,6)55-44-42-49(3,4)52-7)53-43-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-2/h47H,8-46H2,1-7H3.
What are the key properties of 2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate?
2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate has a molecular weight of 813.41 g/mol, XLogP of 17.15, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate is sourced from PubChem (CID 135127349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).