methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate

C19H36O5 — CID 14191893

IUPACmethyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
SMILESCCCCC[C@@H](O)[C@H](O)/C=C/[C@H](O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O5/c1-3-4-8-12-17(21)18(22)15-14-16(20)11-9-6-5-7-10-13-19(23)24-2/h14-18,20-22H,3-13H2,1-2H3/b15-14+/t16-,17-,18-/m1/s1
InChIKeySHJFTSYXWYQFHT-ICHCFRATSA-N
MW344.49 g/mol
LogP3.11
Rot. Bonds15

About methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate

methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate (PubChem CID 14191893) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate.

Molecular Properties

Compound Namemethyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
PubChem CID14191893
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Namemethyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
SMILESCCCCC[C@@H](O)[C@H](O)/C=C/[C@H](O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O5/c1-3-4-8-12-17(21)18(22)15-14-16(20)11-9-6-5-7-10-13-19(23)24-2/h14-18,20-22H,3-13H2,1-2H3/b15-14+/t16-,17-,18-/m1/s1
InChIKeySHJFTSYXWYQFHT-ICHCFRATSA-N
XLogP3.11
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 53.11
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

methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate
CID 163048418
(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate
CID 73112701
methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate
CID 14185837
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate
CID 11610350

Frequently Asked Questions

What is the IUPAC name of methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate?
The IUPAC name of methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate (CID 14191893) is methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate.
What is the SMILES notation for methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate?
The canonical SMILES for methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate is CCCCC[C@@H](O)[C@H](O)/C=C/[C@H](O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate?
The InChIKey is SHJFTSYXWYQFHT-ICHCFRATSA-N. The full InChI is InChI=1S/C19H36O5/c1-3-4-8-12-17(21)18(22)15-14-16(20)11-9-6-5-7-10-13-19(23)24-2/h14-18,20-22H,3-13H2,1-2H3/b15-14+/t16-,17-,18-/m1/s1.
What are the key properties of methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate?
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate has a molecular weight of 344.49 g/mol, XLogP of 3.11, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate is sourced from PubChem (CID 14191893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).