2-dodecyl-3-(3-methylbutyl)oxirane

C19H38O — CID 91749863

IUPAC2-dodecyl-3-(3-methylbutyl)oxirane
SMILESCCCCCCCCCCCCC1OC1CCC(C)C
InChIInChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-12-13-14-18-19(20-18)16-15-17(2)3/h17-19H,4-16H2,1-3H3
InChIKeyBJJDOESACJUBIM-UHFFFAOYSA-N
MW282.51 g/mol
LogP6.50
Rot. Bonds14

About 2-dodecyl-3-(3-methylbutyl)oxirane

2-dodecyl-3-(3-methylbutyl)oxirane (PubChem CID 91749863) has the molecular formula C19H38O and a molecular weight of 282.51 g/mol. Its IUPAC name is 2-dodecyl-3-(3-methylbutyl)oxirane.

Molecular Properties

Compound Name2-dodecyl-3-(3-methylbutyl)oxirane
PubChem CID91749863
Molecular FormulaC19H38O
Molecular Weight282.51 g/mol
Exact Mass282.29
IUPAC Name2-dodecyl-3-(3-methylbutyl)oxirane
SMILESCCCCCCCCCCCCC1OC1CCC(C)C
InChIInChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-12-13-14-18-19(20-18)16-15-17(2)3/h17-19H,4-16H2,1-3H3
InChIKeyBJJDOESACJUBIM-UHFFFAOYSA-N
XLogP6.50
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.51
LogP ≤ 56.50
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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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-(3-methylbutyl)oxirane?
The IUPAC name of 2-dodecyl-3-(3-methylbutyl)oxirane (CID 91749863) is 2-dodecyl-3-(3-methylbutyl)oxirane.
What is the SMILES notation for 2-dodecyl-3-(3-methylbutyl)oxirane?
The canonical SMILES for 2-dodecyl-3-(3-methylbutyl)oxirane is CCCCCCCCCCCCC1OC1CCC(C)C.
What is the InChIKey of 2-dodecyl-3-(3-methylbutyl)oxirane?
The InChIKey is BJJDOESACJUBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-12-13-14-18-19(20-18)16-15-17(2)3/h17-19H,4-16H2,1-3H3.
What are the key properties of 2-dodecyl-3-(3-methylbutyl)oxirane?
2-dodecyl-3-(3-methylbutyl)oxirane has a molecular weight of 282.51 g/mol, XLogP of 6.50, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-(3-methylbutyl)oxirane is sourced from PubChem (CID 91749863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).