2-decyl-3-octoxyoxirene

C20H38O2 — CID 140533264

IUPAC2-decyl-3-octoxyoxirene
SMILESCCCCCCCCCCC1=C(OCCCCCCCC)O1
InChIInChI=1S/C20H38O2/c1-3-5-7-9-11-12-13-15-17-19-20(22-19)21-18-16-14-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyJTBIOEYXZKSRQQ-UHFFFAOYSA-N
MW310.52 g/mol
LogP7.09
Rot. Bonds17

About 2-decyl-3-octoxyoxirene

2-decyl-3-octoxyoxirene (PubChem CID 140533264) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 2-decyl-3-octoxyoxirene.

Molecular Properties

Compound Name2-decyl-3-octoxyoxirene
PubChem CID140533264
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name2-decyl-3-octoxyoxirene
SMILESCCCCCCCCCCC1=C(OCCCCCCCC)O1
InChIInChI=1S/C20H38O2/c1-3-5-7-9-11-12-13-15-17-19-20(22-19)21-18-16-14-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyJTBIOEYXZKSRQQ-UHFFFAOYSA-N
XLogP7.09
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 57.09
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-decyl-3-octoxyoxirene?
The IUPAC name of 2-decyl-3-octoxyoxirene (CID 140533264) is 2-decyl-3-octoxyoxirene.
What is the SMILES notation for 2-decyl-3-octoxyoxirene?
The canonical SMILES for 2-decyl-3-octoxyoxirene is CCCCCCCCCCC1=C(OCCCCCCCC)O1.
What is the InChIKey of 2-decyl-3-octoxyoxirene?
The InChIKey is JTBIOEYXZKSRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-5-7-9-11-12-13-15-17-19-20(22-19)21-18-16-14-10-8-6-4-2/h3-18H2,1-2H3.
What are the key properties of 2-decyl-3-octoxyoxirene?
2-decyl-3-octoxyoxirene has a molecular weight of 310.52 g/mol, XLogP of 7.09, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3-octoxyoxirene is sourced from PubChem (CID 140533264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).