2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid

C27H52O8 — CID 175263022

IUPAC2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O4.2C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;2*1-2-3(4)5/h9-10,20,22-23H,2-8,11-19H2,1H3;2*2H2,1H3,(H,4,5)/b10-9-;;
InChIKeyHRRDTRHAEHMQLB-XXAVUKJNSA-N
MW504.71 g/mol
LogP5.88
Rot. Bonds20

About 2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid

2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid (PubChem CID 175263022) has the molecular formula C27H52O8 and a molecular weight of 504.71 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
PubChem CID175263022
Molecular FormulaC27H52O8
Molecular Weight504.71 g/mol
Exact Mass504.37
IUPAC Name2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O4.2C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;2*1-2-3(4)5/h9-10,20,22-23H,2-8,11-19H2,1H3;2*2H2,1H3,(H,4,5)/b10-9-;;
InChIKeyHRRDTRHAEHMQLB-XXAVUKJNSA-N
XLogP5.88
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 175768862
2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87873638
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid?
The IUPAC name of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid (CID 175263022) is 2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid.
What is the SMILES notation for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid?
The canonical SMILES for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid is CCC(=O)O.CCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid?
The InChIKey is HRRDTRHAEHMQLB-XXAVUKJNSA-N. The full InChI is InChI=1S/C21H40O4.2C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;2*1-2-3(4)5/h9-10,20,22-23H,2-8,11-19H2,1H3;2*2H2,1H3,(H,4,5)/b10-9-;;.
What are the key properties of 2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid?
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid has a molecular weight of 504.71 g/mol, XLogP of 5.88, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid is sourced from PubChem (CID 175263022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).