1-(5-methylnonan-5-yloxy)ethane-1,1-diol

C12H26O3 — CID 54213757

IUPAC1-(5-methylnonan-5-yloxy)ethane-1,1-diol
SMILESCCCCC(C)(CCCC)OC(C)(O)O
InChIInChI=1S/C12H26O3/c1-5-7-9-11(3,10-8-6-2)15-12(4,13)14/h13-14H,5-10H2,1-4H3
InChIKeyPXRVXILFGXCUDM-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.80
Rot. Bonds8

About 1-(5-methylnonan-5-yloxy)ethane-1,1-diol

1-(5-methylnonan-5-yloxy)ethane-1,1-diol (PubChem CID 54213757) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-(5-methylnonan-5-yloxy)ethane-1,1-diol.

Molecular Properties

Compound Name1-(5-methylnonan-5-yloxy)ethane-1,1-diol
PubChem CID54213757
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name1-(5-methylnonan-5-yloxy)ethane-1,1-diol
SMILESCCCCC(C)(CCCC)OC(C)(O)O
InChIInChI=1S/C12H26O3/c1-5-7-9-11(3,10-8-6-2)15-12(4,13)14/h13-14H,5-10H2,1-4H3
InChIKeyPXRVXILFGXCUDM-UHFFFAOYSA-N
XLogP2.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylnonan-5-yloxy)ethane-1,1-diol?
The IUPAC name of 1-(5-methylnonan-5-yloxy)ethane-1,1-diol (CID 54213757) is 1-(5-methylnonan-5-yloxy)ethane-1,1-diol.
What is the SMILES notation for 1-(5-methylnonan-5-yloxy)ethane-1,1-diol?
The canonical SMILES for 1-(5-methylnonan-5-yloxy)ethane-1,1-diol is CCCCC(C)(CCCC)OC(C)(O)O.
What is the InChIKey of 1-(5-methylnonan-5-yloxy)ethane-1,1-diol?
The InChIKey is PXRVXILFGXCUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-5-7-9-11(3,10-8-6-2)15-12(4,13)14/h13-14H,5-10H2,1-4H3.
What are the key properties of 1-(5-methylnonan-5-yloxy)ethane-1,1-diol?
1-(5-methylnonan-5-yloxy)ethane-1,1-diol has a molecular weight of 218.34 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylnonan-5-yloxy)ethane-1,1-diol is sourced from PubChem (CID 54213757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).