(9R,10S)-10-anilino-9-hydroxyoctadecanoic acid

C24H41NO3 — CID 98129974

IUPAC(9R,10S)-10-anilino-9-hydroxyoctadecanoic acid
SMILESCCCCCCCC[C@H](Nc1ccccc1)[C@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C24H41NO3/c1-2-3-4-5-7-13-18-22(25-21-16-11-10-12-17-21)23(26)19-14-8-6-9-15-20-24(27)28/h10-12,16-17,22-23,25-26H,2-9,13-15,18-20H2,1H3,(H,27,28)/t22-,23+/m0/s1
InChIKeyUPLSZYORZXQUHY-XZOQPEGZSA-N
MW391.60 g/mol
LogP6.39
Rot. Bonds18

About (9R,10S)-10-anilino-9-hydroxyoctadecanoic acid

(9R,10S)-10-anilino-9-hydroxyoctadecanoic acid (PubChem CID 98129974) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is (9R,10S)-10-anilino-9-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name(9R,10S)-10-anilino-9-hydroxyoctadecanoic acid
PubChem CID98129974
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name(9R,10S)-10-anilino-9-hydroxyoctadecanoic acid
SMILESCCCCCCCC[C@H](Nc1ccccc1)[C@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C24H41NO3/c1-2-3-4-5-7-13-18-22(25-21-16-11-10-12-17-21)23(26)19-14-8-6-9-15-20-24(27)28/h10-12,16-17,22-23,25-26H,2-9,13-15,18-20H2,1H3,(H,27,28)/t22-,23+/m0/s1
InChIKeyUPLSZYORZXQUHY-XZOQPEGZSA-N
XLogP6.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
5-(4-hydroxyanilino)tridecanoic acid
CID 139938501
5,6-dihydroxyoctadecanoic acid
CID 5282926
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
ethyl (2R)-2-anilinotridecanoate
CID 155931058
(9R,10S)-10-chloro-9-hydroxyoctadecanoic acid
CID 121231139
10-chloro-9-hydroxyoctadecanoic acid
CID 3014115
(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid
CID 122201337
13-benzoyloxy-12-hydroxyoctadecanoic acid
CID 139317358
4-N-(4-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine;octadecanoic acid
CID 158324844
N-tridecan-6-ylaniline
CID 151143089

Frequently Asked Questions

What is the IUPAC name of (9R,10S)-10-anilino-9-hydroxyoctadecanoic acid?
The IUPAC name of (9R,10S)-10-anilino-9-hydroxyoctadecanoic acid (CID 98129974) is (9R,10S)-10-anilino-9-hydroxyoctadecanoic acid.
What is the SMILES notation for (9R,10S)-10-anilino-9-hydroxyoctadecanoic acid?
The canonical SMILES for (9R,10S)-10-anilino-9-hydroxyoctadecanoic acid is CCCCCCCC[C@H](Nc1ccccc1)[C@H](O)CCCCCCCC(=O)O.
What is the InChIKey of (9R,10S)-10-anilino-9-hydroxyoctadecanoic acid?
The InChIKey is UPLSZYORZXQUHY-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H41NO3/c1-2-3-4-5-7-13-18-22(25-21-16-11-10-12-17-21)23(26)19-14-8-6-9-15-20-24(27)28/h10-12,16-17,22-23,25-26H,2-9,13-15,18-20H2,1H3,(H,27,28)/t22-,23+/m0/s1.
What are the key properties of (9R,10S)-10-anilino-9-hydroxyoctadecanoic acid?
(9R,10S)-10-anilino-9-hydroxyoctadecanoic acid has a molecular weight of 391.60 g/mol, XLogP of 6.39, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-10-anilino-9-hydroxyoctadecanoic acid is sourced from PubChem (CID 98129974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).