[2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate

C14H19NO8 — CID 90147012

IUPAC[2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
SMILESCCC(COC)OC(O)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO8/c1-3-11(8-20-2)22-13(16)9-21-14(17)23-12-6-4-10(5-7-12)15(18)19/h4-7,11,13,16H,3,8-9H2,1-2H3
InChIKeyXAGJIEFKTZYIJC-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.87
Rot. Bonds9

About [2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate

[2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate (PubChem CID 90147012) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is [2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
PubChem CID90147012
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name[2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
SMILESCCC(COC)OC(O)COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO8/c1-3-11(8-20-2)22-13(16)9-21-14(17)23-12-6-4-10(5-7-12)15(18)19/h4-7,11,13,16H,3,8-9H2,1-2H3
InChIKeyXAGJIEFKTZYIJC-UHFFFAOYSA-N
XLogP1.87
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

[2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
CID 90231829
[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate
CID 135193632
2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate
CID 169443741
[4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate
CID 157416698
2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361
decyl (4-nitrophenyl) carbonate
CID 139808256
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate?
The IUPAC name of [2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate (CID 90147012) is [2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate is CCC(COC)OC(O)COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate?
The InChIKey is XAGJIEFKTZYIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO8/c1-3-11(8-20-2)22-13(16)9-21-14(17)23-12-6-4-10(5-7-12)15(18)19/h4-7,11,13,16H,3,8-9H2,1-2H3.
What are the key properties of [2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate?
[2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate has a molecular weight of 329.31 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 90147012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).