2-octyloxane

C13H26O — CID 10465350

IUPAC2-octyloxane
SMILESCCCCCCCCC1CCCCO1
InChIInChI=1S/C13H26O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14-13/h13H,2-12H2,1H3
InChIKeyHAQPDDDKVUNPGP-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.31
Rot. Bonds7

About 2-octyloxane

2-octyloxane (PubChem CID 10465350) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2-octyloxane.

Molecular Properties

Compound Name2-octyloxane
PubChem CID10465350
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2-octyloxane
SMILESCCCCCCCCC1CCCCO1
InChIInChI=1S/C13H26O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14-13/h13H,2-12H2,1H3
InChIKeyHAQPDDDKVUNPGP-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.31
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-octyloxane?
The IUPAC name of 2-octyloxane (CID 10465350) is 2-octyloxane.
What is the SMILES notation for 2-octyloxane?
The canonical SMILES for 2-octyloxane is CCCCCCCCC1CCCCO1.
What is the InChIKey of 2-octyloxane?
The InChIKey is HAQPDDDKVUNPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14-13/h13H,2-12H2,1H3.
What are the key properties of 2-octyloxane?
2-octyloxane has a molecular weight of 198.35 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyloxane is sourced from PubChem (CID 10465350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).