2-methyl-1-octoxybutane-2,3-diol

C13H28O3 — CID 71329222

IUPAC2-methyl-1-octoxybutane-2,3-diol
SMILESCCCCCCCCOCC(C)(O)C(C)O
InChIInChI=1S/C13H28O3/c1-4-5-6-7-8-9-10-16-11-13(3,15)12(2)14/h12,14-15H,4-11H2,1-3H3
InChIKeyZAUKEDYRPVPXCX-UHFFFAOYSA-N
MW232.36 g/mol
LogP2.50
Rot. Bonds10

About 2-methyl-1-octoxybutane-2,3-diol

2-methyl-1-octoxybutane-2,3-diol (PubChem CID 71329222) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 2-methyl-1-octoxybutane-2,3-diol.

Molecular Properties

Compound Name2-methyl-1-octoxybutane-2,3-diol
PubChem CID71329222
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name2-methyl-1-octoxybutane-2,3-diol
SMILESCCCCCCCCOCC(C)(O)C(C)O
InChIInChI=1S/C13H28O3/c1-4-5-6-7-8-9-10-16-11-13(3,15)12(2)14/h12,14-15H,4-11H2,1-3H3
InChIKeyZAUKEDYRPVPXCX-UHFFFAOYSA-N
XLogP2.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-nonoxynonane;propane-1,2,3-triol
CID 87147936
1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
CID 18958593
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octoxybutane-2,3-diol?
The IUPAC name of 2-methyl-1-octoxybutane-2,3-diol (CID 71329222) is 2-methyl-1-octoxybutane-2,3-diol.
What is the SMILES notation for 2-methyl-1-octoxybutane-2,3-diol?
The canonical SMILES for 2-methyl-1-octoxybutane-2,3-diol is CCCCCCCCOCC(C)(O)C(C)O.
What is the InChIKey of 2-methyl-1-octoxybutane-2,3-diol?
The InChIKey is ZAUKEDYRPVPXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3/c1-4-5-6-7-8-9-10-16-11-13(3,15)12(2)14/h12,14-15H,4-11H2,1-3H3.
What are the key properties of 2-methyl-1-octoxybutane-2,3-diol?
2-methyl-1-octoxybutane-2,3-diol has a molecular weight of 232.36 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octoxybutane-2,3-diol is sourced from PubChem (CID 71329222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).