2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene

C24H46O5 — CID 155355400

IUPAC2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene
SMILESC=CC.CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O5.C3H6/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22;1-3-2/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3;3H,1H2,2H3/b12-9-;
InChIKeyTZERIIRBJIDQQN-MWMYENNMSA-N
MW414.63 g/mol
LogP5.08
Rot. Bonds18

About 2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene

2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene (PubChem CID 155355400) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene.

Molecular Properties

Compound Name2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene
PubChem CID155355400
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene
SMILESC=CC.CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H40O5.C3H6/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22;1-3-2/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3;3H,1H2,2H3/b12-9-;
InChIKeyTZERIIRBJIDQQN-MWMYENNMSA-N
XLogP5.08
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 178186178
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 86278175
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
[(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
2,3-dihydroxypropyl decanoate;prop-1-ene
CID 155355395
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene?
The IUPAC name of 2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene (CID 155355400) is 2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene.
What is the SMILES notation for 2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene?
The canonical SMILES for 2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene is C=CC.CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene?
The InChIKey is TZERIIRBJIDQQN-MWMYENNMSA-N. The full InChI is InChI=1S/C21H40O5.C3H6/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22;1-3-2/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3;3H,1H2,2H3/b12-9-;.
What are the key properties of 2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene?
2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene has a molecular weight of 414.63 g/mol, XLogP of 5.08, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (Z)-12-hydroxyoctadec-9-enoate;prop-1-ene is sourced from PubChem (CID 155355400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).