2-octyl-3-pentyloxane

C18H36O — CID 22102069

IUPAC2-octyl-3-pentyloxane
SMILESCCCCCCCCC1OCCCC1CCCCC
InChIInChI=1S/C18H36O/c1-3-5-7-8-9-11-15-18-17(13-10-6-4-2)14-12-16-19-18/h17-18H,3-16H2,1-2H3
InChIKeyDGLFELXPDOVKHS-UHFFFAOYSA-N
MW268.48 g/mol
LogP6.11
Rot. Bonds11

About 2-octyl-3-pentyloxane

2-octyl-3-pentyloxane (PubChem CID 22102069) has the molecular formula C18H36O and a molecular weight of 268.48 g/mol. Its IUPAC name is 2-octyl-3-pentyloxane.

Molecular Properties

Compound Name2-octyl-3-pentyloxane
PubChem CID22102069
Molecular FormulaC18H36O
Molecular Weight268.48 g/mol
Exact Mass268.28
IUPAC Name2-octyl-3-pentyloxane
SMILESCCCCCCCCC1OCCCC1CCCCC
InChIInChI=1S/C18H36O/c1-3-5-7-8-9-11-15-18-17(13-10-6-4-2)14-12-16-19-18/h17-18H,3-16H2,1-2H3
InChIKeyDGLFELXPDOVKHS-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.48
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-octyl-3-pentyloxane?
The IUPAC name of 2-octyl-3-pentyloxane (CID 22102069) is 2-octyl-3-pentyloxane.
What is the SMILES notation for 2-octyl-3-pentyloxane?
The canonical SMILES for 2-octyl-3-pentyloxane is CCCCCCCCC1OCCCC1CCCCC.
What is the InChIKey of 2-octyl-3-pentyloxane?
The InChIKey is DGLFELXPDOVKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O/c1-3-5-7-8-9-11-15-18-17(13-10-6-4-2)14-12-16-19-18/h17-18H,3-16H2,1-2H3.
What are the key properties of 2-octyl-3-pentyloxane?
2-octyl-3-pentyloxane has a molecular weight of 268.48 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-3-pentyloxane is sourced from PubChem (CID 22102069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).