2-octylundecane-1,11-diol

C19H40O2 — CID 18458473

IUPAC2-octylundecane-1,11-diol
SMILESCCCCCCCCC(CO)CCCCCCCCCO
InChIInChI=1S/C19H40O2/c1-2-3-4-5-9-12-15-19(18-21)16-13-10-7-6-8-11-14-17-20/h19-21H,2-18H2,1H3
InChIKeyFPACBIMTQQBDEM-UHFFFAOYSA-N
MW300.53 g/mol
LogP5.46
Rot. Bonds17

About 2-octylundecane-1,11-diol

2-octylundecane-1,11-diol (PubChem CID 18458473) has the molecular formula C19H40O2 and a molecular weight of 300.53 g/mol. Its IUPAC name is 2-octylundecane-1,11-diol.

Molecular Properties

Compound Name2-octylundecane-1,11-diol
PubChem CID18458473
Molecular FormulaC19H40O2
Molecular Weight300.53 g/mol
Exact Mass300.30
IUPAC Name2-octylundecane-1,11-diol
SMILESCCCCCCCCC(CO)CCCCCCCCCO
InChIInChI=1S/C19H40O2/c1-2-3-4-5-9-12-15-19(18-21)16-13-10-7-6-8-11-14-17-20/h19-21H,2-18H2,1H3
InChIKeyFPACBIMTQQBDEM-UHFFFAOYSA-N
XLogP5.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-octylundecane-1,11-diol?
The IUPAC name of 2-octylundecane-1,11-diol (CID 18458473) is 2-octylundecane-1,11-diol.
What is the SMILES notation for 2-octylundecane-1,11-diol?
The canonical SMILES for 2-octylundecane-1,11-diol is CCCCCCCCC(CO)CCCCCCCCCO.
What is the InChIKey of 2-octylundecane-1,11-diol?
The InChIKey is FPACBIMTQQBDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O2/c1-2-3-4-5-9-12-15-19(18-21)16-13-10-7-6-8-11-14-17-20/h19-21H,2-18H2,1H3.
What are the key properties of 2-octylundecane-1,11-diol?
2-octylundecane-1,11-diol has a molecular weight of 300.53 g/mol, XLogP of 5.46, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylundecane-1,11-diol is sourced from PubChem (CID 18458473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).