1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate

C19H25NO10 — CID 102294111

IUPAC1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate
SMILESCC(CC(C)(C)C(=O)OCCO)C(=O)OCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H25NO10/c1-13(12-19(2,3)17(23)28-9-8-21)16(22)27-10-11-29-18(24)30-15-6-4-14(5-7-15)20(25)26/h4-7,13,21H,8-12H2,1-3H3
InChIKeyNILSIQWUCAKFHA-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.24
Rot. Bonds11

About 1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate

1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate (PubChem CID 102294111) has the molecular formula C19H25NO10 and a molecular weight of 427.41 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate
PubChem CID102294111
Molecular FormulaC19H25NO10
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC Name1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate
SMILESCC(CC(C)(C)C(=O)OCCO)C(=O)OCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H25NO10/c1-13(12-19(2,3)17(23)28-9-8-21)16(22)27-10-11-29-18(24)30-15-6-4-14(5-7-15)20(25)26/h4-7,13,21H,8-12H2,1-3H3
InChIKeyNILSIQWUCAKFHA-UHFFFAOYSA-N
XLogP2.24
TPSA151.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

3-methoxy-3-methylbutan-1-ol;3-methylbutyl (4-nitrophenyl) carbonate
CID 143061259
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
decyl (4-nitrophenyl) carbonate
CID 139808256
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate (CID 102294111) is 1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate is CC(CC(C)(C)C(=O)OCCO)C(=O)OCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate?
The InChIKey is NILSIQWUCAKFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO10/c1-13(12-19(2,3)17(23)28-9-8-21)16(22)27-10-11-29-18(24)30-15-6-4-14(5-7-15)20(25)26/h4-7,13,21H,8-12H2,1-3H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate?
1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate has a molecular weight of 427.41 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-[2-(4-nitrophenoxy)carbonyloxyethyl] 2,2,4-trimethylpentanedioate is sourced from PubChem (CID 102294111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).