(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid

C18H35ClO3 — CID 122201337

IUPAC(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid
SMILESCCCCCCCC[C@H](O)[C@@H](Cl)CCCCCCCC(=O)O
InChIInChI=1S/C18H35ClO3/c1-2-3-4-5-8-11-14-17(20)16(19)13-10-7-6-9-12-15-18(21)22/h16-17,20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyOBJQYZRZIIFTBJ-IRXDYDNUSA-N
MW334.93 g/mol
LogP5.52
Rot. Bonds16

About (9S,10S)-9-chloro-10-hydroxyoctadecanoic acid

(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid (PubChem CID 122201337) has the molecular formula C18H35ClO3 and a molecular weight of 334.93 g/mol. Its IUPAC name is (9S,10S)-9-chloro-10-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid
PubChem CID122201337
Molecular FormulaC18H35ClO3
Molecular Weight334.93 g/mol
Exact Mass334.23
IUPAC Name(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid
SMILESCCCCCCCC[C@H](O)[C@@H](Cl)CCCCCCCC(=O)O
InChIInChI=1S/C18H35ClO3/c1-2-3-4-5-8-11-14-17(20)16(19)13-10-7-6-9-12-15-18(21)22/h16-17,20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyOBJQYZRZIIFTBJ-IRXDYDNUSA-N
XLogP5.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.93
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-chloro-9-hydroxyoctadecanoic acid
CID 3014115
(9R,10S)-10-chloro-9-hydroxyoctadecanoic acid
CID 121231139
(7R,8R)-7,8-dichlorohexadecanoic acid
CID 98055141
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
(9R,10R)-9,10-dichlorotetradecanoic acid
CID 101341921
5,6-dihydroxyoctadecanoic acid
CID 5282926
4-chloro-3-hydroxydecanoic acid
CID 88665984
octanoic acid;tridecane-1,2,3-triol
CID 162007847
9-hydroxyhexacosanoic acid
CID 169277002
dodecane-1,1-diol;hexanedioic acid
CID 160695318
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-9-chloro-10-hydroxyoctadecanoic acid?
The IUPAC name of (9S,10S)-9-chloro-10-hydroxyoctadecanoic acid (CID 122201337) is (9S,10S)-9-chloro-10-hydroxyoctadecanoic acid.
What is the SMILES notation for (9S,10S)-9-chloro-10-hydroxyoctadecanoic acid?
The canonical SMILES for (9S,10S)-9-chloro-10-hydroxyoctadecanoic acid is CCCCCCCC[C@H](O)[C@@H](Cl)CCCCCCCC(=O)O.
What is the InChIKey of (9S,10S)-9-chloro-10-hydroxyoctadecanoic acid?
The InChIKey is OBJQYZRZIIFTBJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H35ClO3/c1-2-3-4-5-8-11-14-17(20)16(19)13-10-7-6-9-12-15-18(21)22/h16-17,20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of (9S,10S)-9-chloro-10-hydroxyoctadecanoic acid?
(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid has a molecular weight of 334.93 g/mol, XLogP of 5.52, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-9-chloro-10-hydroxyoctadecanoic acid is sourced from PubChem (CID 122201337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).