3-octyloxane

C13H26O — CID 69236112

IUPAC3-octyloxane
SMILESCCCCCCCCC1CCCOC1
InChIInChI=1S/C13H26O/c1-2-3-4-5-6-7-9-13-10-8-11-14-12-13/h13H,2-12H2,1H3
InChIKeyACWSSRIMEAATOD-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.16
Rot. Bonds7

About 3-octyloxane

3-octyloxane (PubChem CID 69236112) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 3-octyloxane.

Molecular Properties

Compound Name3-octyloxane
PubChem CID69236112
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name3-octyloxane
SMILESCCCCCCCCC1CCCOC1
InChIInChI=1S/C13H26O/c1-2-3-4-5-6-7-9-13-10-8-11-14-12-13/h13H,2-12H2,1H3
InChIKeyACWSSRIMEAATOD-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
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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Related Compounds

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CID 45274957
2H-Pyran, 3-heptyltetrahydro-
CID 68443944
Diisononyl Ether
CID 13603457
2H-Pyran, tetrahydro-4-methyl-2-(2-methylpropyl)-
CID 114530
Thromboxane
CID 114873
Octane, 2-(or 6)-ethoxy-2,6-dimethyl-
CID 86129
Dihydrocitronellol ethyl ether, (+-)-
CID 90843
Cyclohexane, (4-methoxybutyl)-
CID 93934
(Methoxymethyl)cyclododecane
CID 3018712
(Ethoxymethyl)cyclododecane
CID 3018713
3-(Butoxymethyl)heptane
CID 522064
11-(Butoxymethyl)tricosane
CID 87842016

Frequently Asked Questions

What is the IUPAC name of 3-octyloxane?
The IUPAC name of 3-octyloxane (CID 69236112) is 3-octyloxane.
What is the SMILES notation for 3-octyloxane?
The canonical SMILES for 3-octyloxane is CCCCCCCCC1CCCOC1.
What is the InChIKey of 3-octyloxane?
The InChIKey is ACWSSRIMEAATOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-2-3-4-5-6-7-9-13-10-8-11-14-12-13/h13H,2-12H2,1H3.
What are the key properties of 3-octyloxane?
3-octyloxane has a molecular weight of 198.35 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyloxane is sourced from PubChem (CID 69236112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).