(9S,10S)-9,10-dihydroxyoctadecanoate

C18H35O4- — CID 25201168

IUPAC(9S,10S)-9,10-dihydroxyoctadecanoate
SMILESCCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1
InChIKeyVACHUYIREGFMSP-IRXDYDNUSA-M
MW315.47 g/mol
LogP2.94
Rot. Bonds16

About (9S,10S)-9,10-dihydroxyoctadecanoate

(9S,10S)-9,10-dihydroxyoctadecanoate (PubChem CID 25201168) has the molecular formula C18H35O4- and a molecular weight of 315.47 g/mol. Its IUPAC name is (9S,10S)-9,10-dihydroxyoctadecanoate.

Molecular Properties

Compound Name(9S,10S)-9,10-dihydroxyoctadecanoate
PubChem CID25201168
Molecular FormulaC18H35O4-
Molecular Weight315.47 g/mol
Exact Mass315.25
IUPAC Name(9S,10S)-9,10-dihydroxyoctadecanoate
SMILESCCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1
InChIKeyVACHUYIREGFMSP-IRXDYDNUSA-M
XLogP2.94
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9S,10S)-9,10-dihydroxyoctadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(9,10-dihydroxyoctadecanoate);(9S,10R)-9,10-dihydroxyoctadecanoate;osmium(4+);tetrakis(oxygen(2-))
CID 173309325
aluminum 12-hydroxyoctadecanoate
CID 21119248
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
CID 71432168
CID 71432168
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
8-hydroxydodecanoate
CID 155802527
5-hydroxyoctadecanoate
CID 126456525
10-hydroxy-9-sulfonatooctadecanoate
CID 59169447
tetrakis(octadecanoate);thorium(4+)
CID 160802738
tris(dodecanoate);neodymium(3+)
CID 15904715

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-9,10-dihydroxyoctadecanoate?
The IUPAC name of (9S,10S)-9,10-dihydroxyoctadecanoate (CID 25201168) is (9S,10S)-9,10-dihydroxyoctadecanoate.
What is the SMILES notation for (9S,10S)-9,10-dihydroxyoctadecanoate?
The canonical SMILES for (9S,10S)-9,10-dihydroxyoctadecanoate is CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)[O-].
What is the InChIKey of (9S,10S)-9,10-dihydroxyoctadecanoate?
The InChIKey is VACHUYIREGFMSP-IRXDYDNUSA-M. The full InChI is InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1.
What are the key properties of (9S,10S)-9,10-dihydroxyoctadecanoate?
(9S,10S)-9,10-dihydroxyoctadecanoate has a molecular weight of 315.47 g/mol, XLogP of 2.94, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-9,10-dihydroxyoctadecanoate is sourced from PubChem (CID 25201168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).