[3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate

C18H27NO6 — CID 130394501

IUPAC[3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate
SMILESCCC(C)(C)OCCC(C)(CC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H27NO6/c1-6-17(3,4)23-13-12-18(5,7-2)25-16(20)24-15-10-8-14(9-11-15)19(21)22/h8-11H,6-7,12-13H2,1-5H3
InChIKeyMWAVIZSTQFNHEG-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.87
Rot. Bonds9

About [3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate

[3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate (PubChem CID 130394501) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is [3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate
PubChem CID130394501
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name[3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate
SMILESCCC(C)(C)OCCC(C)(CC)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H27NO6/c1-6-17(3,4)23-13-12-18(5,7-2)25-16(20)24-15-10-8-14(9-11-15)19(21)22/h8-11H,6-7,12-13H2,1-5H3
InChIKeyMWAVIZSTQFNHEG-UHFFFAOYSA-N
XLogP4.87
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.87
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate
CID 166786823
(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate
CID 71315983
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 142332229
[4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate
CID 174178879
[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
CID 54541945
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate
CID 143061259
decyl (4-nitrophenyl) carbonate
CID 139808256
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate (CID 130394501) is [3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate is CCC(C)(C)OCCC(C)(CC)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate?
The InChIKey is MWAVIZSTQFNHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-6-17(3,4)23-13-12-18(5,7-2)25-16(20)24-15-10-8-14(9-11-15)19(21)22/h8-11H,6-7,12-13H2,1-5H3.
What are the key properties of [3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate?
[3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate has a molecular weight of 353.42 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 130394501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).