propyl 2,3-dihydroxyoctadecanoate

C21H42O4 — CID 87250808

IUPACpropyl 2,3-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC(O)C(O)C(=O)OCCC
InChIInChI=1S/C21H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)21(24)25-18-4-2/h19-20,22-23H,3-18H2,1-2H3
InChIKeyIYGGITPCHYMYRV-UHFFFAOYSA-N
MW358.56 g/mol
LogP5.14
Rot. Bonds18

About propyl 2,3-dihydroxyoctadecanoate

propyl 2,3-dihydroxyoctadecanoate (PubChem CID 87250808) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is propyl 2,3-dihydroxyoctadecanoate.

Molecular Properties

Compound Namepropyl 2,3-dihydroxyoctadecanoate
PubChem CID87250808
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Namepropyl 2,3-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC(O)C(O)C(=O)OCCC
InChIInChI=1S/C21H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)21(24)25-18-4-2/h19-20,22-23H,3-18H2,1-2H3
InChIKeyIYGGITPCHYMYRV-UHFFFAOYSA-N
XLogP5.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl (Z)-2,3-dihydroxyoctadec-9-enoate
CID 141431961
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
propyl 2-propyldecanoate
CID 138561183
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
propyl 2-(methylamino)hexadecanoate
CID 174448846
dipropyl 2-heptylbutanedioate
CID 174805118

Frequently Asked Questions

What is the IUPAC name of propyl 2,3-dihydroxyoctadecanoate?
The IUPAC name of propyl 2,3-dihydroxyoctadecanoate (CID 87250808) is propyl 2,3-dihydroxyoctadecanoate.
What is the SMILES notation for propyl 2,3-dihydroxyoctadecanoate?
The canonical SMILES for propyl 2,3-dihydroxyoctadecanoate is CCCCCCCCCCCCCCCC(O)C(O)C(=O)OCCC.
What is the InChIKey of propyl 2,3-dihydroxyoctadecanoate?
The InChIKey is IYGGITPCHYMYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)21(24)25-18-4-2/h19-20,22-23H,3-18H2,1-2H3.
What are the key properties of propyl 2,3-dihydroxyoctadecanoate?
propyl 2,3-dihydroxyoctadecanoate has a molecular weight of 358.56 g/mol, XLogP of 5.14, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,3-dihydroxyoctadecanoate is sourced from PubChem (CID 87250808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).