1-butoxyoctane-1,8-diol

C12H26O3 — CID 87774765

IUPAC1-butoxyoctane-1,8-diol
SMILESCCCCOC(O)CCCCCCCO
InChIInChI=1S/C12H26O3/c1-2-3-11-15-12(14)9-7-5-4-6-8-10-13/h12-14H,2-11H2,1H3
InChIKeyBYJJRBWCFVZPMN-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.45
Rot. Bonds11

About 1-butoxyoctane-1,8-diol

1-butoxyoctane-1,8-diol (PubChem CID 87774765) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-butoxyoctane-1,8-diol.

Molecular Properties

Compound Name1-butoxyoctane-1,8-diol
PubChem CID87774765
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name1-butoxyoctane-1,8-diol
SMILESCCCCOC(O)CCCCCCCO
InChIInChI=1S/C12H26O3/c1-2-3-11-15-12(14)9-7-5-4-6-8-10-13/h12-14H,2-11H2,1H3
InChIKeyBYJJRBWCFVZPMN-UHFFFAOYSA-N
XLogP2.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-icosoxybutane-1,4-diol
CID 175387447
1-(2-hydroxyethoxy)decane-1,10-diol
CID 174299376
12-butoxyoctadecan-1-ol
CID 139752074
1-undecoxybutan-1-ol
CID 139971924
5-docosan-5-yloxypentan-1-ol
CID 139884775
1-(2-heptadecoxyethoxy)hexadecan-1-ol
CID 164522855
1-(2-hydroxyethoxy)butane-1,4-diol
CID 57013926
1-[8-hydroxy-3-(2-hydroxyethoxy)octoxy]hexane-1,6-diol
CID 88896545
1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]tridecan-1-ol
CID 175685028
1-(4-hexoxybutoxy)butan-1-ol
CID 141002472
1-dodecoxy-3-sulfanylpropan-1-ol
CID 170259722
(9R)-octadecane-1,9-diol
CID 10968142

Frequently Asked Questions

What is the IUPAC name of 1-butoxyoctane-1,8-diol?
The IUPAC name of 1-butoxyoctane-1,8-diol (CID 87774765) is 1-butoxyoctane-1,8-diol.
What is the SMILES notation for 1-butoxyoctane-1,8-diol?
The canonical SMILES for 1-butoxyoctane-1,8-diol is CCCCOC(O)CCCCCCCO.
What is the InChIKey of 1-butoxyoctane-1,8-diol?
The InChIKey is BYJJRBWCFVZPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-2-3-11-15-12(14)9-7-5-4-6-8-10-13/h12-14H,2-11H2,1H3.
What are the key properties of 1-butoxyoctane-1,8-diol?
1-butoxyoctane-1,8-diol has a molecular weight of 218.34 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyoctane-1,8-diol is sourced from PubChem (CID 87774765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).