methyl (9S)-9,16-dihydroxyhexadecanoate

C17H34O4 — CID 162875043

IUPACmethyl (9S)-9,16-dihydroxyhexadecanoate
SMILESCOC(=O)CCCCCCC[C@H](O)CCCCCCCO
InChIInChI=1S/C17H34O4/c1-21-17(20)14-10-6-2-4-8-12-16(19)13-9-5-3-7-11-15-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1
InChIKeyATZUFGLVWAUEQF-INIZCTEOSA-N
MW302.45 g/mol
LogP3.58
Rot. Bonds15

About methyl (9S)-9,16-dihydroxyhexadecanoate

methyl (9S)-9,16-dihydroxyhexadecanoate (PubChem CID 162875043) has the molecular formula C17H34O4 and a molecular weight of 302.45 g/mol. Its IUPAC name is methyl (9S)-9,16-dihydroxyhexadecanoate.

Molecular Properties

Compound Namemethyl (9S)-9,16-dihydroxyhexadecanoate
PubChem CID162875043
Molecular FormulaC17H34O4
Molecular Weight302.45 g/mol
Exact Mass302.25
IUPAC Namemethyl (9S)-9,16-dihydroxyhexadecanoate
SMILESCOC(=O)CCCCCCC[C@H](O)CCCCCCCO
InChIInChI=1S/C17H34O4/c1-21-17(20)14-10-6-2-4-8-12-16(19)13-9-5-3-7-11-15-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1
InChIKeyATZUFGLVWAUEQF-INIZCTEOSA-N
XLogP3.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.58
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 10,18-dihydroxyoctadecanoate
CID 129219404
methyl 4,8-dihydroxyoctanoate
CID 174750860
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
methyl 14-hydroxytetradecanoate
CID 13245690
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 5,7-dihydroxyheptanoate
CID 123290947
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl 9,16-dihydroxyhexadecanoate;methyl 10,16-dihydroxyhexadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 16-hydroxyhexadecanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 160677125

Frequently Asked Questions

What is the IUPAC name of methyl (9S)-9,16-dihydroxyhexadecanoate?
The IUPAC name of methyl (9S)-9,16-dihydroxyhexadecanoate (CID 162875043) is methyl (9S)-9,16-dihydroxyhexadecanoate.
What is the SMILES notation for methyl (9S)-9,16-dihydroxyhexadecanoate?
The canonical SMILES for methyl (9S)-9,16-dihydroxyhexadecanoate is COC(=O)CCCCCCC[C@H](O)CCCCCCCO.
What is the InChIKey of methyl (9S)-9,16-dihydroxyhexadecanoate?
The InChIKey is ATZUFGLVWAUEQF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H34O4/c1-21-17(20)14-10-6-2-4-8-12-16(19)13-9-5-3-7-11-15-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1.
What are the key properties of methyl (9S)-9,16-dihydroxyhexadecanoate?
methyl (9S)-9,16-dihydroxyhexadecanoate has a molecular weight of 302.45 g/mol, XLogP of 3.58, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-9,16-dihydroxyhexadecanoate is sourced from PubChem (CID 162875043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).