methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate

C23H44O4 — CID 10022931

IUPACmethyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
SMILESCCCCCCC[C@H](O)/C=C/[C@H](O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H44O4/c1-3-4-5-10-13-16-21(24)19-20-22(25)17-14-11-8-6-7-9-12-15-18-23(26)27-2/h19-22,24-25H,3-18H2,1-2H3/b20-19+/t21-,22+/m0/s1
InChIKeyABDFNCHOBFPUKP-XGAQTCSNSA-N
MW384.60 g/mol
LogP5.70
Rot. Bonds19

About methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate

methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate (PubChem CID 10022931) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate.

Molecular Properties

Compound Namemethyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
PubChem CID10022931
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Namemethyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
SMILESCCCCCCC[C@H](O)/C=C/[C@H](O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H44O4/c1-3-4-5-10-13-16-21(24)19-20-22(25)17-14-11-8-6-7-9-12-15-18-23(26)27-2/h19-22,24-25H,3-18H2,1-2H3/b20-19+/t21-,22+/m0/s1
InChIKeyABDFNCHOBFPUKP-XGAQTCSNSA-N
XLogP5.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl tetradecanoate
CID 89052795

Frequently Asked Questions

What is the IUPAC name of methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate?
The IUPAC name of methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate (CID 10022931) is methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate.
What is the SMILES notation for methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate?
The canonical SMILES for methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate is CCCCCCC[C@H](O)/C=C/[C@H](O)CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate?
The InChIKey is ABDFNCHOBFPUKP-XGAQTCSNSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-4-5-10-13-16-21(24)19-20-22(25)17-14-11-8-6-7-9-12-15-18-23(26)27-2/h19-22,24-25H,3-18H2,1-2H3/b20-19+/t21-,22+/m0/s1.
What are the key properties of methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate?
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate has a molecular weight of 384.60 g/mol, XLogP of 5.70, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate is sourced from PubChem (CID 10022931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).