2-decoxy-3-dodecyloxirene

C24H46O2 — CID 140533262

IUPAC2-decoxy-3-dodecyloxirene
SMILESCCCCCCCCCCCCC1=C(OCCCCCCCCCC)O1
InChIInChI=1S/C24H46O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-24(26-23)25-22-20-18-16-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyKQNNFUZUHUWTMI-UHFFFAOYSA-N
MW366.63 g/mol
LogP8.65
Rot. Bonds21

About 2-decoxy-3-dodecyloxirene

2-decoxy-3-dodecyloxirene (PubChem CID 140533262) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is 2-decoxy-3-dodecyloxirene.

Molecular Properties

Compound Name2-decoxy-3-dodecyloxirene
PubChem CID140533262
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name2-decoxy-3-dodecyloxirene
SMILESCCCCCCCCCCCCC1=C(OCCCCCCCCCC)O1
InChIInChI=1S/C24H46O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-24(26-23)25-22-20-18-16-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyKQNNFUZUHUWTMI-UHFFFAOYSA-N
XLogP8.65
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-decoxy-3-dodecyloxirene?
The IUPAC name of 2-decoxy-3-dodecyloxirene (CID 140533262) is 2-decoxy-3-dodecyloxirene.
What is the SMILES notation for 2-decoxy-3-dodecyloxirene?
The canonical SMILES for 2-decoxy-3-dodecyloxirene is CCCCCCCCCCCCC1=C(OCCCCCCCCCC)O1.
What is the InChIKey of 2-decoxy-3-dodecyloxirene?
The InChIKey is KQNNFUZUHUWTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-24(26-23)25-22-20-18-16-12-10-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of 2-decoxy-3-dodecyloxirene?
2-decoxy-3-dodecyloxirene has a molecular weight of 366.63 g/mol, XLogP of 8.65, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-3-dodecyloxirene is sourced from PubChem (CID 140533262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).