ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid

C20H42O7 — CID 170434549

IUPACethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(O)C(O)(O)C(=O)O.OCCO
InChIInChI=1S/C18H36O5.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(22,23)17(20)21;3-1-2-4/h16,19,22-23H,2-15H2,1H3,(H,20,21);3-4H,1-2H2
InChIKeyPWCDMBOULNWZKZ-UHFFFAOYSA-N
MW394.55 g/mol
LogP2.57
Rot. Bonds17

About ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid

ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid (PubChem CID 170434549) has the molecular formula C20H42O7 and a molecular weight of 394.55 g/mol. Its IUPAC name is ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid
PubChem CID170434549
Molecular FormulaC20H42O7
Molecular Weight394.55 g/mol
Exact Mass394.29
IUPAC Nameethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(O)C(O)(O)C(=O)O.OCCO
InChIInChI=1S/C18H36O5.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(22,23)17(20)21;3-1-2-4/h16,19,22-23H,2-15H2,1H3,(H,20,21);3-4H,1-2H2
InChIKeyPWCDMBOULNWZKZ-UHFFFAOYSA-N
XLogP2.57
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-trihydroxyheptanoic acid
CID 54223747
(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)
CID 173018959
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
carbonic acid;octane-1,2-diol
CID 87196944
(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid
CID 44817672
2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
acetic acid;octane-1,2-diol
CID 71443933
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
(2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid
CID 10834102
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2,2,3-trihydroxyoctadecanoate
CID 87654114

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid?
The IUPAC name of ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid (CID 170434549) is ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid.
What is the SMILES notation for ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid?
The canonical SMILES for ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid is CCCCCCCCCCCCCCCC(O)C(O)(O)C(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid?
The InChIKey is PWCDMBOULNWZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(22,23)17(20)21;3-1-2-4/h16,19,22-23H,2-15H2,1H3,(H,20,21);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid?
ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid has a molecular weight of 394.55 g/mol, XLogP of 2.57, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2,2,3-trihydroxyoctadecanoic acid is sourced from PubChem (CID 170434549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).