9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol

C22H43NO7 — CID 143470708

IUPAC9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol
SMILESCCCCCC1CCC(C(CCCCCCCC(=O)O)OCC(O)CN=O)O1.CO
InChIInChI=1S/C21H39NO6.CH4O/c1-2-3-7-10-18-13-14-20(28-18)19(27-16-17(23)15-22-26)11-8-5-4-6-9-12-21(24)25;1-2/h17-20,23H,2-16H2,1H3,(H,24,25);2H,1H3
InChIKeyKURVJYKIKJTPLM-UHFFFAOYSA-N
MW433.59 g/mol
LogP4.05
Rot. Bonds18

About 9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol

9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol (PubChem CID 143470708) has the molecular formula C22H43NO7 and a molecular weight of 433.59 g/mol. Its IUPAC name is 9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol.

Molecular Properties

Compound Name9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol
PubChem CID143470708
Molecular FormulaC22H43NO7
Molecular Weight433.59 g/mol
Exact Mass433.30
IUPAC Name9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol
SMILESCCCCCC1CCC(C(CCCCCCCC(=O)O)OCC(O)CN=O)O1.CO
InChIInChI=1S/C21H39NO6.CH4O/c1-2-3-7-10-18-13-14-20(28-18)19(27-16-17(23)15-22-26)11-8-5-4-6-9-12-21(24)25;1-2/h17-20,23H,2-16H2,1H3,(H,24,25);2H,1H3
InChIKeyKURVJYKIKJTPLM-UHFFFAOYSA-N
XLogP4.05
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
CID 54270622
8-[5-(1-phenylselanylhexyl)oxolan-2-yl]octanoic acid
CID 10939370
2-(5-decyloxolan-2-yl)acetic acid
CID 14377096
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
13-hydroxyoctadecanoic acid
CID 5282911
20-hydroxyheptacosanoic acid
CID 169277503
(17R)-17-hydroxydocosanoic acid
CID 163071515
10-hydroxyoctadecanoic acid;octadecanoic acid
CID 162177313
14-hydroxypentacosanoic acid
CID 169276940

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol?
The IUPAC name of 9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol (CID 143470708) is 9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol.
What is the SMILES notation for 9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol?
The canonical SMILES for 9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol is CCCCCC1CCC(C(CCCCCCCC(=O)O)OCC(O)CN=O)O1.CO.
What is the InChIKey of 9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol?
The InChIKey is KURVJYKIKJTPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO6.CH4O/c1-2-3-7-10-18-13-14-20(28-18)19(27-16-17(23)15-22-26)11-8-5-4-6-9-12-21(24)25;1-2/h17-20,23H,2-16H2,1H3,(H,24,25);2H,1H3.
What are the key properties of 9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol?
9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol has a molecular weight of 433.59 g/mol, XLogP of 4.05, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxy-3-nitrosopropoxy)-9-(5-pentyloxolan-2-yl)nonanoic acid;methanol is sourced from PubChem (CID 143470708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).