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

C23H48O3 — CID 167612528

IUPACethane-1,2-diol;henicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(C)=O.OCCO
InChIInChI=1S/C21H42O.C2H6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22;3-1-2-4/h3-20H2,1-2H3;3-4H,1-2H2
InChIKeyLGNFVKXUUOKWER-UHFFFAOYSA-N
MW372.63 g/mol
LogP6.59
Rot. Bonds19

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

ethane-1,2-diol;henicosan-2-one (PubChem CID 167612528) has the molecular formula C23H48O3 and a molecular weight of 372.63 g/mol. Its IUPAC name is ethane-1,2-diol;henicosan-2-one.

Molecular Properties

Compound Nameethane-1,2-diol;henicosan-2-one
PubChem CID167612528
Molecular FormulaC23H48O3
Molecular Weight372.63 g/mol
Exact Mass372.36
IUPAC Nameethane-1,2-diol;henicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(C)=O.OCCO
InChIInChI=1S/C21H42O.C2H6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22;3-1-2-4/h3-20H2,1-2H3;3-4H,1-2H2
InChIKeyLGNFVKXUUOKWER-UHFFFAOYSA-N
XLogP6.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.63
LogP ≤ 56.59
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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;henicosan-2-one?
The IUPAC name of ethane-1,2-diol;henicosan-2-one (CID 167612528) is ethane-1,2-diol;henicosan-2-one.
What is the SMILES notation for ethane-1,2-diol;henicosan-2-one?
The canonical SMILES for ethane-1,2-diol;henicosan-2-one is CCCCCCCCCCCCCCCCCCCC(C)=O.OCCO.
What is the InChIKey of ethane-1,2-diol;henicosan-2-one?
The InChIKey is LGNFVKXUUOKWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O.C2H6O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22;3-1-2-4/h3-20H2,1-2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;henicosan-2-one?
ethane-1,2-diol;henicosan-2-one has a molecular weight of 372.63 g/mol, XLogP of 6.59, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;henicosan-2-one is sourced from PubChem (CID 167612528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).