(2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane

C18H36O5 — CID 177425326

IUPAC(2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane
SMILESCCCCCCCCC[C@@H](COCCOC[C@@H]1CO1)OCOC
InChIInChI=1S/C18H36O5/c1-3-4-5-6-7-8-9-10-17(23-16-19-2)13-20-11-12-21-14-18-15-22-18/h17-18H,3-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyJRIGKUJKZJXBPT-ZWKOTPCHSA-N
MW332.48 g/mol
LogP3.55
Rot. Bonds18

About (2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane

(2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane (PubChem CID 177425326) has the molecular formula C18H36O5 and a molecular weight of 332.48 g/mol. Its IUPAC name is (2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane
PubChem CID177425326
Molecular FormulaC18H36O5
Molecular Weight332.48 g/mol
Exact Mass332.26
IUPAC Name(2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane
SMILESCCCCCCCCC[C@@H](COCCOC[C@@H]1CO1)OCOC
InChIInChI=1S/C18H36O5/c1-3-4-5-6-7-8-9-10-17(23-16-19-2)13-20-11-12-21-14-18-15-22-18/h17-18H,3-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyJRIGKUJKZJXBPT-ZWKOTPCHSA-N
XLogP3.55
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(oxiran-2-ylmethoxy)hexan-2-yloxymethyl]oxirane
CID 71413330
2-(icosan-9-yloxymethyl)oxirane
CID 19926010
(2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol
CID 71567433
2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane
CID 101085223
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 71327488
2-[2-(2-tetradecoxyethoxy)ethoxymethyl]oxirane
CID 86199119
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 59991511
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane?
The IUPAC name of (2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane (CID 177425326) is (2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane.
What is the SMILES notation for (2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane?
The canonical SMILES for (2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane is CCCCCCCCC[C@@H](COCCOC[C@@H]1CO1)OCOC.
What is the InChIKey of (2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane?
The InChIKey is JRIGKUJKZJXBPT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H36O5/c1-3-4-5-6-7-8-9-10-17(23-16-19-2)13-20-11-12-21-14-18-15-22-18/h17-18H,3-16H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane?
(2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane has a molecular weight of 332.48 g/mol, XLogP of 3.55, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane is sourced from PubChem (CID 177425326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).