2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane

C21H42O5 — CID 151612559

IUPAC2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane
SMILESCCCCCCCC[C@H](CCOCC1CO1)C(OCC)(OCC)OCC
InChIInChI=1S/C21H42O5/c1-5-9-10-11-12-13-14-19(15-16-22-17-20-18-23-20)21(24-6-2,25-7-3)26-8-4/h19-20H,5-18H2,1-4H3/t19-,20?/m1/s1
InChIKeyQMUVQASGACIPFI-FIWHBWSRSA-N
MW374.56 g/mol
LogP4.92
Rot. Bonds19

About 2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane

2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane (PubChem CID 151612559) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is 2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane
PubChem CID151612559
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Name2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane
SMILESCCCCCCCC[C@H](CCOCC1CO1)C(OCC)(OCC)OCC
InChIInChI=1S/C21H42O5/c1-5-9-10-11-12-13-14-19(15-16-22-17-20-18-23-20)21(24-6-2,25-7-3)26-8-4/h19-20H,5-18H2,1-4H3/t19-,20?/m1/s1
InChIKeyQMUVQASGACIPFI-FIWHBWSRSA-N
XLogP4.92
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.92
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-[5-(triethoxymethyl)tridecyl]oxirane
CID 152723885
2-[(5R)-5-(triethoxymethyl)tridecyl]oxirane
CID 152723886
2-[4-(trimethoxymethyl)dodecoxymethyl]oxirane
CID 151055599
2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane
CID 150630689
2-[4-(1,1-dipropoxyethyl)dodecoxymethyl]oxirane
CID 152572245
2-[4-(tribromomethyl)dodecoxymethyl]oxirane
CID 150705909
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-[5-(1,1-diethoxyethyl)tridecyl]oxirane
CID 151153134

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane?
The IUPAC name of 2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane (CID 151612559) is 2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane?
The canonical SMILES for 2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane is CCCCCCCC[C@H](CCOCC1CO1)C(OCC)(OCC)OCC.
What is the InChIKey of 2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane?
The InChIKey is QMUVQASGACIPFI-FIWHBWSRSA-N. The full InChI is InChI=1S/C21H42O5/c1-5-9-10-11-12-13-14-19(15-16-22-17-20-18-23-20)21(24-6-2,25-7-3)26-8-4/h19-20H,5-18H2,1-4H3/t19-,20?/m1/s1.
What are the key properties of 2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane?
2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane has a molecular weight of 374.56 g/mol, XLogP of 4.92, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(triethoxymethyl)undecoxy]methyl]oxirane is sourced from PubChem (CID 151612559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).