2-butoxyoctane

C12H26O — CID 10976213

IUPAC2-butoxyoctane
SMILESCCCCCCC(C)OCCCC
InChIInChI=1S/C12H26O/c1-4-6-8-9-10-12(3)13-11-7-5-2/h12H,4-11H2,1-3H3
InChIKeyCOIULYIYJCNUDP-UHFFFAOYSA-N
MW186.34 g/mol
LogP4.16
Rot. Bonds9

About 2-butoxyoctane

2-butoxyoctane (PubChem CID 10976213) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 2-butoxyoctane.

Molecular Properties

Compound Name2-butoxyoctane
PubChem CID10976213
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name2-butoxyoctane
SMILESCCCCCCC(C)OCCCC
InChIInChI=1S/C12H26O/c1-4-6-8-9-10-12(3)13-11-7-5-2/h12H,4-11H2,1-3H3
InChIKeyCOIULYIYJCNUDP-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
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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Frequently Asked Questions

What is the IUPAC name of 2-butoxyoctane?
The IUPAC name of 2-butoxyoctane (CID 10976213) is 2-butoxyoctane.
What is the SMILES notation for 2-butoxyoctane?
The canonical SMILES for 2-butoxyoctane is CCCCCCC(C)OCCCC.
What is the InChIKey of 2-butoxyoctane?
The InChIKey is COIULYIYJCNUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-4-6-8-9-10-12(3)13-11-7-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 2-butoxyoctane?
2-butoxyoctane has a molecular weight of 186.34 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyoctane is sourced from PubChem (CID 10976213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).