ethane-1,2-diol;undecan-2-one

C13H28O3 — CID 86639477

IUPACethane-1,2-diol;undecan-2-one
SMILESCCCCCCCCCC(C)=O.OCCO
InChIInChI=1S/C11H22O.C2H6O2/c1-3-4-5-6-7-8-9-10-11(2)12;3-1-2-4/h3-10H2,1-2H3;3-4H,1-2H2
InChIKeyWPTRXUGGPGHJPV-UHFFFAOYSA-N
MW232.36 g/mol
LogP2.69
Rot. Bonds9

About ethane-1,2-diol;undecan-2-one

ethane-1,2-diol;undecan-2-one (PubChem CID 86639477) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is ethane-1,2-diol;undecan-2-one.

Molecular Properties

Compound Nameethane-1,2-diol;undecan-2-one
PubChem CID86639477
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Nameethane-1,2-diol;undecan-2-one
SMILESCCCCCCCCCC(C)=O.OCCO
InChIInChI=1S/C11H22O.C2H6O2/c1-3-4-5-6-7-8-9-10-11(2)12;3-1-2-4/h3-10H2,1-2H3;3-4H,1-2H2
InChIKeyWPTRXUGGPGHJPV-UHFFFAOYSA-N
XLogP2.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;undecan-2-one?
The IUPAC name of ethane-1,2-diol;undecan-2-one (CID 86639477) is ethane-1,2-diol;undecan-2-one.
What is the SMILES notation for ethane-1,2-diol;undecan-2-one?
The canonical SMILES for ethane-1,2-diol;undecan-2-one is CCCCCCCCCC(C)=O.OCCO.
What is the InChIKey of ethane-1,2-diol;undecan-2-one?
The InChIKey is WPTRXUGGPGHJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C2H6O2/c1-3-4-5-6-7-8-9-10-11(2)12;3-1-2-4/h3-10H2,1-2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;undecan-2-one?
ethane-1,2-diol;undecan-2-one has a molecular weight of 232.36 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;undecan-2-one is sourced from PubChem (CID 86639477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).