(9S,10R)-9,10,16-trihydroxyhexadecanoate

C16H31O5- — CID 7269315

IUPAC(9S,10R)-9,10,16-trihydroxyhexadecanoate
SMILESO=C([O-])CCCCCCC[C@H](O)[C@H](O)CCCCCCO
InChIInChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/p-1/t14-,15+/m0/s1
InChIKeyMEHUJCGAYMDLEL-LSDHHAIUSA-M
MW303.42 g/mol
LogP1.13
Rot. Bonds15

About (9S,10R)-9,10,16-trihydroxyhexadecanoate

(9S,10R)-9,10,16-trihydroxyhexadecanoate (PubChem CID 7269315) has the molecular formula C16H31O5- and a molecular weight of 303.42 g/mol. Its IUPAC name is (9S,10R)-9,10,16-trihydroxyhexadecanoate.

Molecular Properties

Compound Name(9S,10R)-9,10,16-trihydroxyhexadecanoate
PubChem CID7269315
Molecular FormulaC16H31O5-
Molecular Weight303.42 g/mol
Exact Mass303.22
IUPAC Name(9S,10R)-9,10,16-trihydroxyhexadecanoate
SMILESO=C([O-])CCCCCCC[C@H](O)[C@H](O)CCCCCCO
InChIInChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/p-1/t14-,15+/m0/s1
InChIKeyMEHUJCGAYMDLEL-LSDHHAIUSA-M
XLogP1.13
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,10R)-9,10,16-trihydroxyhexadecanoate?
The IUPAC name of (9S,10R)-9,10,16-trihydroxyhexadecanoate (CID 7269315) is (9S,10R)-9,10,16-trihydroxyhexadecanoate.
What is the SMILES notation for (9S,10R)-9,10,16-trihydroxyhexadecanoate?
The canonical SMILES for (9S,10R)-9,10,16-trihydroxyhexadecanoate is O=C([O-])CCCCCCC[C@H](O)[C@H](O)CCCCCCO.
What is the InChIKey of (9S,10R)-9,10,16-trihydroxyhexadecanoate?
The InChIKey is MEHUJCGAYMDLEL-LSDHHAIUSA-M. The full InChI is InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/p-1/t14-,15+/m0/s1.
What are the key properties of (9S,10R)-9,10,16-trihydroxyhexadecanoate?
(9S,10R)-9,10,16-trihydroxyhexadecanoate has a molecular weight of 303.42 g/mol, XLogP of 1.13, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R)-9,10,16-trihydroxyhexadecanoate is sourced from PubChem (CID 7269315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).