trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate

C20H34O7 — CID 87217106

IUPACtrimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate
SMILESCCCCCCCCC[C@@H](O)C/C(C(=O)OC)=C(\CC(=O)OC)C(=O)OC
InChIInChI=1S/C20H34O7/c1-5-6-7-8-9-10-11-12-15(21)13-16(19(23)26-3)17(20(24)27-4)14-18(22)25-2/h15,21H,5-14H2,1-4H3/b17-16-/t15-/m1/s1
InChIKeyUIIKTMMQKJPQJN-KSPIOAOGSA-N
MW386.49 g/mol
LogP3.08
Rot. Bonds14

About trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate

trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate (PubChem CID 87217106) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate
PubChem CID87217106
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Nametrimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate
SMILESCCCCCCCCC[C@@H](O)C/C(C(=O)OC)=C(\CC(=O)OC)C(=O)OC
InChIInChI=1S/C20H34O7/c1-5-6-7-8-9-10-11-12-15(21)13-16(19(23)26-3)17(20(24)27-4)14-18(22)25-2/h15,21H,5-14H2,1-4H3/b17-16-/t15-/m1/s1
InChIKeyUIIKTMMQKJPQJN-KSPIOAOGSA-N
XLogP3.08
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,5S)-3,5-dihydroxyoctadecanoate
CID 102207188
methyl 10-hydroxy-12-oxooctadecanoate
CID 101174504
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 4-hydroxyoctadecanoate
CID 559005
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl (Z)-5-hydroxy-3-methoxytetradec-2-enoate
CID 101474321
methyl (E)-3-hydroxyhexadec-7-enoate
CID 24788055
octadecyl 3-hydroxydocosanoate
CID 139650749
3-hydroxytetracosanoic acid
CID 5312781

Frequently Asked Questions

What is the IUPAC name of trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate (CID 87217106) is trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate is CCCCCCCCC[C@@H](O)C/C(C(=O)OC)=C(\CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate?
The InChIKey is UIIKTMMQKJPQJN-KSPIOAOGSA-N. The full InChI is InChI=1S/C20H34O7/c1-5-6-7-8-9-10-11-12-15(21)13-16(19(23)26-3)17(20(24)27-4)14-18(22)25-2/h15,21H,5-14H2,1-4H3/b17-16-/t15-/m1/s1.
What are the key properties of trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate?
trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.08, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (Z,5R)-5-hydroxytetradec-2-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 87217106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).