(Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H46O12 — CID 87703803

IUPAC(Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)C(=O)C(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H38O5.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21(25)26)20(24)19(23)17-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10,18-19,22-23H,2-8,11-17H2,1H3,(H,25,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b10-9-;
InChIKeyITHAYLBXFHTCHY-KVVVOXFISA-N
MW562.65 g/mol
LogP3.01
Rot. Bonds23

About (Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

(Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 87703803) has the molecular formula C27H46O12 and a molecular weight of 562.65 g/mol. Its IUPAC name is (Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID87703803
Molecular FormulaC27H46O12
Molecular Weight562.65 g/mol
Exact Mass562.30
IUPAC Name(Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)C(=O)C(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H38O5.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21(25)26)20(24)19(23)17-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10,18-19,22-23H,2-8,11-17H2,1H3,(H,25,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b10-9-;
InChIKeyITHAYLBXFHTCHY-KVVVOXFISA-N
XLogP3.01
TPSA226.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 53.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105338
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(E)-2-hydroxydocos-13-enoic acid
CID 18923931
(Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid
CID 90010224
(Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid
CID 129216162
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 87703803) is (Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCCCCC/C=C\CCCCCCC(C(=O)O)C(=O)C(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ITHAYLBXFHTCHY-KVVVOXFISA-N. The full InChI is InChI=1S/C21H38O5.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21(25)26)20(24)19(23)17-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10,18-19,22-23H,2-8,11-17H2,1H3,(H,25,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b10-9-;.
What are the key properties of (Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
(Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 562.65 g/mol, XLogP of 3.01, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87703803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).