(10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate

C20H36ClNO5 — CID 118033570

IUPAC(10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate
SMILESCCCCCCCCC(OC(=O)CCl)C(O)CCCCCCCC(=O)N=O
InChIInChI=1S/C20H36ClNO5/c1-2-3-4-5-8-11-14-18(27-20(25)16-21)17(23)13-10-7-6-9-12-15-19(24)22-26/h17-18,23H,2-16H2,1H3
InChIKeyYTWIJWSIHQMFFR-UHFFFAOYSA-N
MW405.96 g/mol
LogP5.27
Rot. Bonds18

About (10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate

(10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate (PubChem CID 118033570) has the molecular formula C20H36ClNO5 and a molecular weight of 405.96 g/mol. Its IUPAC name is (10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate.

Molecular Properties

Compound Name(10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate
PubChem CID118033570
Molecular FormulaC20H36ClNO5
Molecular Weight405.96 g/mol
Exact Mass405.23
IUPAC Name(10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate
SMILESCCCCCCCCC(OC(=O)CCl)C(O)CCCCCCCC(=O)N=O
InChIInChI=1S/C20H36ClNO5/c1-2-3-4-5-8-11-14-18(27-20(25)16-21)17(23)13-10-7-6-9-12-15-19(24)22-26/h17-18,23H,2-16H2,1H3
InChIKeyYTWIJWSIHQMFFR-UHFFFAOYSA-N
XLogP5.27
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.96
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
N-oxotetradecanamide
CID 87730431
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
CID 166582249
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
3-O-[[6-hydroxy-7-(3-oxo-3-propoxypropanoyl)oxydodecanoyl]oxymethyl] 1-O-propyl propanedioate
CID 118013041
[18-[9-[10-(8,9-dihydroxyheptadecanoyloxy)-9-(9,10-dihydroxyoctadecanoyloxy)octadecanoyl]oxy-1-oxo-1-(2-sulfanylethylamino)heptadecan-8-yl]oxy-10-(9,10-dihydroxyoctadecanoyloxy)-18-oxooctadecan-9-yl] 9,10-dihydroxyoctadecanoate
CID 52931922
butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
propyl 5-[[(12-hydroxy-13-propanoyloxyoctadecanoyl)amino]methylamino]-5-oxopentanoate
CID 167643844

Frequently Asked Questions

What is the IUPAC name of (10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate?
The IUPAC name of (10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate (CID 118033570) is (10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate.
What is the SMILES notation for (10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate?
The canonical SMILES for (10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate is CCCCCCCCC(OC(=O)CCl)C(O)CCCCCCCC(=O)N=O.
What is the InChIKey of (10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate?
The InChIKey is YTWIJWSIHQMFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36ClNO5/c1-2-3-4-5-8-11-14-18(27-20(25)16-21)17(23)13-10-7-6-9-12-15-19(24)22-26/h17-18,23H,2-16H2,1H3.
What are the key properties of (10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate?
(10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate has a molecular weight of 405.96 g/mol, XLogP of 5.27, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-hydroxy-18-nitroso-18-oxooctadecan-9-yl) 2-chloroacetate is sourced from PubChem (CID 118033570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).