3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate

C18H29NO7 — CID 143061259

IUPAC3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate
SMILESCC(C)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1.COC(C)(C)CCO
InChIInChI=1S/C12H15NO5.C6H14O2/c1-9(2)7-8-17-12(14)18-11-5-3-10(4-6-11)13(15)16;1-6(2,8-3)4-5-7/h3-6,9H,7-8H2,1-2H3;7H,4-5H2,1-3H3
InChIKeyATHYOBBYKKXJCU-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.95
Rot. Bonds8

About 3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate

3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate (PubChem CID 143061259) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate
PubChem CID143061259
Molecular FormulaC18H29NO7
Molecular Weight371.43 g/mol
Exact Mass371.19
IUPAC Name3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate
SMILESCC(C)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1.COC(C)(C)CCO
InChIInChI=1S/C12H15NO5.C6H14O2/c1-9(2)7-8-17-12(14)18-11-5-3-10(4-6-11)13(15)16;1-6(2,8-3)4-5-7/h3-6,9H,7-8H2,1-2H3;7H,4-5H2,1-3H3
InChIKeyATHYOBBYKKXJCU-UHFFFAOYSA-N
XLogP3.95
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate
CID 102294111
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897
(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 142332229
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate
CID 166786823
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
decyl (4-nitrophenyl) carbonate
CID 139808256
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate?
The IUPAC name of 3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate (CID 143061259) is 3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate?
The canonical SMILES for 3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate is CC(C)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1.COC(C)(C)CCO.
What is the InChIKey of 3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate?
The InChIKey is ATHYOBBYKKXJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5.C6H14O2/c1-9(2)7-8-17-12(14)18-11-5-3-10(4-6-11)13(15)16;1-6(2,8-3)4-5-7/h3-6,9H,7-8H2,1-2H3;7H,4-5H2,1-3H3.
What are the key properties of 3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate?
3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate has a molecular weight of 371.43 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 143061259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).