methyl (12S,15S)-12,15-dihydroxydocosanoate

C23H46O4 — CID 10475282

IUPACmethyl (12S,15S)-12,15-dihydroxydocosanoate
SMILESCCCCCCC[C@H](O)CC[C@@H](O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H46O4/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/h21-22,24-25H,3-20H2,1-2H3/t21-,22-/m0/s1
InChIKeyPZZCBEZWLSCHFW-VXKWHMMOSA-N
MW386.62 g/mol
LogP5.92
Rot. Bonds20

About methyl (12S,15S)-12,15-dihydroxydocosanoate

methyl (12S,15S)-12,15-dihydroxydocosanoate (PubChem CID 10475282) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is methyl (12S,15S)-12,15-dihydroxydocosanoate.

Molecular Properties

Compound Namemethyl (12S,15S)-12,15-dihydroxydocosanoate
PubChem CID10475282
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Namemethyl (12S,15S)-12,15-dihydroxydocosanoate
SMILESCCCCCCC[C@H](O)CC[C@@H](O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C23H46O4/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/h21-22,24-25H,3-20H2,1-2H3/t21-,22-/m0/s1
InChIKeyPZZCBEZWLSCHFW-VXKWHMMOSA-N
XLogP5.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 4-hydroxyoctadecanoate
CID 559005
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 10-hydroxy-12-oxooctadecanoate
CID 101174504
methyl (Z)-9-hydroxyoctadec-12-enoate
CID 13406970
methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863
decanoyl 7-hydroxyoctacosanoate
CID 91199944
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681

Frequently Asked Questions

What is the IUPAC name of methyl (12S,15S)-12,15-dihydroxydocosanoate?
The IUPAC name of methyl (12S,15S)-12,15-dihydroxydocosanoate (CID 10475282) is methyl (12S,15S)-12,15-dihydroxydocosanoate.
What is the SMILES notation for methyl (12S,15S)-12,15-dihydroxydocosanoate?
The canonical SMILES for methyl (12S,15S)-12,15-dihydroxydocosanoate is CCCCCCC[C@H](O)CC[C@@H](O)CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (12S,15S)-12,15-dihydroxydocosanoate?
The InChIKey is PZZCBEZWLSCHFW-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H46O4/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/h21-22,24-25H,3-20H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of methyl (12S,15S)-12,15-dihydroxydocosanoate?
methyl (12S,15S)-12,15-dihydroxydocosanoate has a molecular weight of 386.62 g/mol, XLogP of 5.92, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12S,15S)-12,15-dihydroxydocosanoate is sourced from PubChem (CID 10475282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).