1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate

C19H25NO6 — CID 91707913

IUPAC1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate
SMILESO=C(CCCC(=O)OCC1CCCCC1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H25NO6/c21-18(25-13-15-6-2-1-3-7-15)10-5-11-19(22)26-14-16-8-4-9-17(12-16)20(23)24/h4,8-9,12,15H,1-3,5-7,10-11,13-14H2
InChIKeyBGZGBVYTBNZDND-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.93
Rot. Bonds9

About 1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate

1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate (PubChem CID 91707913) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate
PubChem CID91707913
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate
SMILESO=C(CCCC(=O)OCC1CCCCC1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H25NO6/c21-18(25-13-15-6-2-1-3-7-15)10-5-11-19(22)26-14-16-8-4-9-17(12-16)20(23)24/h4,8-9,12,15H,1-3,5-7,10-11,13-14H2
InChIKeyBGZGBVYTBNZDND-UHFFFAOYSA-N
XLogP3.93
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-(cyclohexylmethyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717151
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
(3-nitrophenyl)methyl 4-(4-fluorophenoxy)butanoate
CID 78844077
1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate
CID 174412621
(3,5-dinitrophenyl)methyl 4-aminobutanoate
CID 166671159
5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
5-O-(2-methylpropyl) 1-O-[2-(3-nitrophenyl)ethyl] pentanedioate
CID 91720009
(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate
CID 3905200
(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate
CID 1310126
(3-nitrophenyl)methyl 3-phenothiazin-10-ylpropanoate
CID 23913437

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate (CID 91707913) is 1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate is O=C(CCCC(=O)OCC1CCCCC1)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate?
The InChIKey is BGZGBVYTBNZDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c21-18(25-13-15-6-2-1-3-7-15)10-5-11-19(22)26-14-16-8-4-9-17(12-16)20(23)24/h4,8-9,12,15H,1-3,5-7,10-11,13-14H2.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate?
1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate has a molecular weight of 363.41 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate is sourced from PubChem (CID 91707913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).