[(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate

C14H21NO8 — CID 21157998

IUPAC[(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(/C=C/CC(C)[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C14H21NO8/c1-9(15(19)20)6-5-7-13(22-11(3)17)14(23-12(4)18)8-21-10(2)16/h5,7,9,13-14H,6,8H2,1-4H3/b7-5+
InChIKeyRBTDRSKRAAMXOO-FNORWQNLSA-N
MW331.32 g/mol
LogP1.02
Rot. Bonds9

About [(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate

[(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate (PubChem CID 21157998) has the molecular formula C14H21NO8 and a molecular weight of 331.32 g/mol. Its IUPAC name is [(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate.

Molecular Properties

Compound Name[(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate
PubChem CID21157998
Molecular FormulaC14H21NO8
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name[(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(/C=C/CC(C)[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C14H21NO8/c1-9(15(19)20)6-5-7-13(22-11(3)17)14(23-12(4)18)8-21-10(2)16/h5,7,9,13-14H,6,8H2,1-4H3/b7-5+
InChIKeyRBTDRSKRAAMXOO-FNORWQNLSA-N
XLogP1.02
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate?
The IUPAC name of [(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate (CID 21157998) is [(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate.
What is the SMILES notation for [(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate?
The canonical SMILES for [(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate is CC(=O)OCC(OC(C)=O)C(/C=C/CC(C)[N+](=O)[O-])OC(C)=O.
What is the InChIKey of [(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate?
The InChIKey is RBTDRSKRAAMXOO-FNORWQNLSA-N. The full InChI is InChI=1S/C14H21NO8/c1-9(15(19)20)6-5-7-13(22-11(3)17)14(23-12(4)18)8-21-10(2)16/h5,7,9,13-14H,6,8H2,1-4H3/b7-5+.
What are the key properties of [(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate?
[(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate has a molecular weight of 331.32 g/mol, XLogP of 1.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3-diacetyloxy-7-nitrooct-4-enyl] acetate is sourced from PubChem (CID 21157998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).