(2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate

C22H42ClNO5 — CID 155126892

IUPAC(2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(Cl)(CO)CC[N+](=O)[O-]
InChIInChI=1S/C22H42ClNO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)29-22(23,20-25)18-19-24(27)28/h25H,2-20H2,1H3
InChIKeyJLULVGRESLOPPY-UHFFFAOYSA-N
MW436.03 g/mol
LogP6.39
Rot. Bonds21

About (2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate

(2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate (PubChem CID 155126892) has the molecular formula C22H42ClNO5 and a molecular weight of 436.03 g/mol. Its IUPAC name is (2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate.

Molecular Properties

Compound Name(2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate
PubChem CID155126892
Molecular FormulaC22H42ClNO5
Molecular Weight436.03 g/mol
Exact Mass435.28
IUPAC Name(2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(Cl)(CO)CC[N+](=O)[O-]
InChIInChI=1S/C22H42ClNO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)29-22(23,20-25)18-19-24(27)28/h25H,2-20H2,1H3
InChIKeyJLULVGRESLOPPY-UHFFFAOYSA-N
XLogP6.39
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.03
LogP ≤ 56.39
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trihydroxypropan-2-yl hexadecanoate
CID 87428580
1,2-dihydroxypropan-2-yl tetradecanoate
CID 126666152
[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate
CID 87416131
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
1,2-dichloropropan-2-yl heptanoate
CID 525096
tert-butyl octacosanoate
CID 174872722
undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate
CID 166474760
9-methylnonadecan-9-yl octadecanoate
CID 87086259
(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
CID 175544901
5-decanoyloxytridecan-5-yl decanoate
CID 141172184

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate?
The IUPAC name of (2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate (CID 155126892) is (2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate.
What is the SMILES notation for (2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate?
The canonical SMILES for (2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(Cl)(CO)CC[N+](=O)[O-].
What is the InChIKey of (2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate?
The InChIKey is JLULVGRESLOPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42ClNO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)29-22(23,20-25)18-19-24(27)28/h25H,2-20H2,1H3.
What are the key properties of (2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate?
(2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate has a molecular weight of 436.03 g/mol, XLogP of 6.39, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-hydroxy-4-nitrobutan-2-yl) octadecanoate is sourced from PubChem (CID 155126892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).