2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane

C22H42O3 — CID 87059632

IUPAC2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane
SMILESCCCCCC(CC)C1(COCC2(C(CC)CCCCC)CO2)CO1
InChIInChI=1S/C22H42O3/c1-5-9-11-13-19(7-3)21(17-24-21)15-23-16-22(18-25-22)20(8-4)14-12-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeyUVKQVDVMOQWUJE-UHFFFAOYSA-N
MW354.58 g/mol
LogP5.75
Rot. Bonds16

About 2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane

2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane (PubChem CID 87059632) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane.

Molecular Properties

Compound Name2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane
PubChem CID87059632
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane
SMILESCCCCCC(CC)C1(COCC2(C(CC)CCCCC)CO2)CO1
InChIInChI=1S/C22H42O3/c1-5-9-11-13-19(7-3)21(17-24-21)15-23-16-22(18-25-22)20(8-4)14-12-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeyUVKQVDVMOQWUJE-UHFFFAOYSA-N
XLogP5.75
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane with MolForge

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Related Compounds

[(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol
CID 56631073
2-octan-3-yloxirane-2-carbaldehyde;hydrate
CID 87550549
2-hexyl-2-propan-2-yloxirane
CID 170634762
2-methyl-2-(pentoxymethyl)oxirane
CID 23468435
2-heptan-3-yl-2-(2-heptan-3-yloxan-2-yl)oxyoxane
CID 70006739
2-methyl-2-[1-(2-methyl-1,3-dioxolan-2-yl)heptan-2-yl]-1,3-dioxolane
CID 13347477
4-methyl-4-nonan-3-yl-1,3,2-dioxathietane 2,2-dioxide
CID 140569211
2-(heptoxymethyl)-2-methyloxirane
CID 23468444
2-ethyl-2-(pentoxymethyl)oxirane
CID 175272584
1-fluoro-1-tridecan-7-ylcyclopropane
CID 166909340
2-methyl-2-pentyloxirane
CID 559073
2-octadecan-4-yloxetan-2-amine;hydrochloride
CID 173398380

Frequently Asked Questions

What is the IUPAC name of 2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane?
The IUPAC name of 2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane (CID 87059632) is 2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane.
What is the SMILES notation for 2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane?
The canonical SMILES for 2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane is CCCCCC(CC)C1(COCC2(C(CC)CCCCC)CO2)CO1.
What is the InChIKey of 2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane?
The InChIKey is UVKQVDVMOQWUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-5-9-11-13-19(7-3)21(17-24-21)15-23-16-22(18-25-22)20(8-4)14-12-10-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane?
2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane has a molecular weight of 354.58 g/mol, XLogP of 5.75, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane is sourced from PubChem (CID 87059632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).