2-tetratetracontyloxirane

C46H92O — CID 102093754

IUPAC2-tetratetracontyloxirane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1CO1
InChIInChI=1S/C46H92O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-45-47-46/h46H,2-45H2,1H3
InChIKeyNDGJALCIKRPMBL-UHFFFAOYSA-N
MW661.24 g/mol
LogP17.18
Rot. Bonds43

About 2-tetratetracontyloxirane

2-tetratetracontyloxirane (PubChem CID 102093754) has the molecular formula C46H92O and a molecular weight of 661.24 g/mol. Its IUPAC name is 2-tetratetracontyloxirane.

Molecular Properties

Compound Name2-tetratetracontyloxirane
PubChem CID102093754
Molecular FormulaC46H92O
Molecular Weight661.24 g/mol
Exact Mass660.71
IUPAC Name2-tetratetracontyloxirane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1CO1
InChIInChI=1S/C46H92O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-45-47-46/h46H,2-45H2,1H3
InChIKeyNDGJALCIKRPMBL-UHFFFAOYSA-N
XLogP17.18
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds43
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.24
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-hexadecyloxirane;tetradecane
CID 174899291
(2R)-2-pentyloxirane
CID 11147691
ethene;2-hexadecyloxirane
CID 174880180
2-hexadecyloxirane;oxirane
CID 175319175
2-(4-dodecoxybutyl)oxirane
CID 22900888
2-nonadec-10-enyloxirane
CID 54194145
(2R)-2-[14-[(2S)-oxiran-2-yl]tetradecyl]oxirane
CID 92538674

Frequently Asked Questions

What is the IUPAC name of 2-tetratetracontyloxirane?
The IUPAC name of 2-tetratetracontyloxirane (CID 102093754) is 2-tetratetracontyloxirane.
What is the SMILES notation for 2-tetratetracontyloxirane?
The canonical SMILES for 2-tetratetracontyloxirane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1CO1.
What is the InChIKey of 2-tetratetracontyloxirane?
The InChIKey is NDGJALCIKRPMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-45-47-46/h46H,2-45H2,1H3.
What are the key properties of 2-tetratetracontyloxirane?
2-tetratetracontyloxirane has a molecular weight of 661.24 g/mol, XLogP of 17.18, 43 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetratetracontyloxirane is sourced from PubChem (CID 102093754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).