S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate

C22H41NO4S — CID 101110011

IUPACS-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate
SMILESCCCCCCCC(=O)NCCSC(=O)/C(C)=C/CC[C@H](O)C[C@@H](O)C(C)C
InChIInChI=1S/C22H41NO4S/c1-5-6-7-8-9-13-21(26)23-14-15-28-22(27)18(4)11-10-12-19(24)16-20(25)17(2)3/h11,17,19-20,24-25H,5-10,12-16H2,1-4H3,(H,23,26)/b18-11+/t19-,20+/m0/s1
InChIKeyWGBGWJMFQFQNEU-FPZBBQJASA-N
MW415.64 g/mol
LogP4.22
Rot. Bonds16

About S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate

S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate (PubChem CID 101110011) has the molecular formula C22H41NO4S and a molecular weight of 415.64 g/mol. Its IUPAC name is S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate.

Molecular Properties

Compound NameS-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate
PubChem CID101110011
Molecular FormulaC22H41NO4S
Molecular Weight415.64 g/mol
Exact Mass415.28
IUPAC NameS-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate
SMILESCCCCCCCC(=O)NCCSC(=O)/C(C)=C/CC[C@H](O)C[C@@H](O)C(C)C
InChIInChI=1S/C22H41NO4S/c1-5-6-7-8-9-13-21(26)23-14-15-28-22(27)18(4)11-10-12-19(24)16-20(25)17(2)3/h11,17,19-20,24-25H,5-10,12-16H2,1-4H3,(H,23,26)/b18-11+/t19-,20+/m0/s1
InChIKeyWGBGWJMFQFQNEU-FPZBBQJASA-N
XLogP4.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.64
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate
CID 142008984
S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate
CID 101110014
S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate
CID 18339007
N-(4-bromopentyl)heptanamide
CID 106131403
7-hydroxy-N-[2-(7-hydroxyoctadecanoylamino)ethyl]octadecanamide
CID 57266771
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
(Z)-N-(3-methylbutyl)docos-13-enamide
CID 170129980
(3S,5S)-2-methylundecane-3,5-diol
CID 14784007
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-(3-hydroxy-4-methoxybutyl)octanamide
CID 103877091
N-(3-hydroxy-4-methoxybutyl)dodecanamide
CID 103876970
N-(4,4-dihydroxybutyl)decanamide
CID 163472337

Frequently Asked Questions

What is the IUPAC name of S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate?
The IUPAC name of S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate (CID 101110011) is S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate.
What is the SMILES notation for S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate?
The canonical SMILES for S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate is CCCCCCCC(=O)NCCSC(=O)/C(C)=C/CC[C@H](O)C[C@@H](O)C(C)C.
What is the InChIKey of S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate?
The InChIKey is WGBGWJMFQFQNEU-FPZBBQJASA-N. The full InChI is InChI=1S/C22H41NO4S/c1-5-6-7-8-9-13-21(26)23-14-15-28-22(27)18(4)11-10-12-19(24)16-20(25)17(2)3/h11,17,19-20,24-25H,5-10,12-16H2,1-4H3,(H,23,26)/b18-11+/t19-,20+/m0/s1.
What are the key properties of S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate?
S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate has a molecular weight of 415.64 g/mol, XLogP of 4.22, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate is sourced from PubChem (CID 101110011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).