(9S,10S)-9,10,16-trihydroxyhexadecanoic acid

C16H32O5 — CID 7269318

IUPAC(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
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)/t14-,15-/m0/s1
InChIKeyMEHUJCGAYMDLEL-GJZGRUSLSA-N
MW304.43 g/mol
LogP2.47
Rot. Bonds15

About (9S,10S)-9,10,16-trihydroxyhexadecanoic acid

(9S,10S)-9,10,16-trihydroxyhexadecanoic acid (PubChem CID 7269318) has the molecular formula C16H32O5 and a molecular weight of 304.43 g/mol. Its IUPAC name is (9S,10S)-9,10,16-trihydroxyhexadecanoic acid.

Molecular Properties

Compound Name(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
PubChem CID7269318
Molecular FormulaC16H32O5
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
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)/t14-,15-/m0/s1
InChIKeyMEHUJCGAYMDLEL-GJZGRUSLSA-N
XLogP2.47
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
7,8-dihydroxyhexadecanedioic acid
CID 14556981
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
19,20,21-trihydroxyhenicosanoic acid
CID 54189389
3-(1,6-dihydroxyhexyl)dodecanedioic acid
CID 91441769
10-hydroxydecanoic acid
CID 138734563
31-hydroxyhentriacontanoic acid
CID 71339995
(E)-7,10,18-trihydroxyoctadec-8-enoic acid
CID 146242215
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
38-hydroxyoctatriacontanoic acid
CID 18981443
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
(9R,10R)-9,18-dihydroxy-10-methoxyoctadecanoic acid
CID 162911871

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-9,10,16-trihydroxyhexadecanoic acid?
The IUPAC name of (9S,10S)-9,10,16-trihydroxyhexadecanoic acid (CID 7269318) is (9S,10S)-9,10,16-trihydroxyhexadecanoic acid.
What is the SMILES notation for (9S,10S)-9,10,16-trihydroxyhexadecanoic acid?
The canonical SMILES for (9S,10S)-9,10,16-trihydroxyhexadecanoic acid is O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO.
What is the InChIKey of (9S,10S)-9,10,16-trihydroxyhexadecanoic acid?
The InChIKey is MEHUJCGAYMDLEL-GJZGRUSLSA-N. 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)/t14-,15-/m0/s1.
What are the key properties of (9S,10S)-9,10,16-trihydroxyhexadecanoic acid?
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid has a molecular weight of 304.43 g/mol, XLogP of 2.47, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-9,10,16-trihydroxyhexadecanoic acid is sourced from PubChem (CID 7269318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).