2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane

C22H44O3 — CID 151468656

IUPAC2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane
SMILESCCCCCCCCC(CCC)(CCCCC1CO1)C(C)(OC)OC
InChIInChI=1S/C22H44O3/c1-6-8-9-10-11-13-17-22(16-7-2,21(3,23-4)24-5)18-14-12-15-20-19-25-20/h20H,6-19H2,1-5H3
InChIKeyPJZPMZPVLQUZKF-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.49
Rot. Bonds17

About 2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane

2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane (PubChem CID 151468656) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane.

Molecular Properties

Compound Name2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane
PubChem CID151468656
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane
SMILESCCCCCCCCC(CCC)(CCCCC1CO1)C(C)(OC)OC
InChIInChI=1S/C22H44O3/c1-6-8-9-10-11-13-17-22(16-7-2,21(3,23-4)24-5)18-14-12-15-20-19-25-20/h20H,6-19H2,1-5H3
InChIKeyPJZPMZPVLQUZKF-UHFFFAOYSA-N
XLogP6.49
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-tetratetracontyloxirane
CID 102093754
(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
azane;3-(1,1-dimethoxyethyl)-3-octylhexane-1,6-diamine
CID 172681094

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane?
The IUPAC name of 2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane (CID 151468656) is 2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane.
What is the SMILES notation for 2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane?
The canonical SMILES for 2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane is CCCCCCCCC(CCC)(CCCCC1CO1)C(C)(OC)OC.
What is the InChIKey of 2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane?
The InChIKey is PJZPMZPVLQUZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-6-8-9-10-11-13-17-22(16-7-2,21(3,23-4)24-5)18-14-12-15-20-19-25-20/h20H,6-19H2,1-5H3.
What are the key properties of 2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane?
2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane has a molecular weight of 356.59 g/mol, XLogP of 6.49, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane is sourced from PubChem (CID 151468656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).