(7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate

C14H22N2O8 — CID 54310278

IUPAC(7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate
SMILESCC(=O)OC(C=C(C)C[N+](=O)[O-])CCC(C)(C[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C14H22N2O8/c1-10(8-15(19)20)7-13(23-11(2)17)5-6-14(4,9-16(21)22)24-12(3)18/h7,13H,5-6,8-9H2,1-4H3
InChIKeySKJRWWFHMHWDSR-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.52
Rot. Bonds10

About (7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate

(7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate (PubChem CID 54310278) has the molecular formula C14H22N2O8 and a molecular weight of 346.34 g/mol. Its IUPAC name is (7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate
PubChem CID54310278
Molecular FormulaC14H22N2O8
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name(7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate
SMILESCC(=O)OC(C=C(C)C[N+](=O)[O-])CCC(C)(C[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C14H22N2O8/c1-10(8-15(19)20)7-13(23-11(2)17)5-6-14(4,9-16(21)22)24-12(3)18/h7,13H,5-6,8-9H2,1-4H3
InChIKeySKJRWWFHMHWDSR-UHFFFAOYSA-N
XLogP1.52
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate?
The IUPAC name of (7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate (CID 54310278) is (7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate.
What is the SMILES notation for (7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate?
The canonical SMILES for (7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate is CC(=O)OC(C=C(C)C[N+](=O)[O-])CCC(C)(C[N+](=O)[O-])OC(C)=O.
What is the InChIKey of (7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate?
The InChIKey is SKJRWWFHMHWDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O8/c1-10(8-15(19)20)7-13(23-11(2)17)5-6-14(4,9-16(21)22)24-12(3)18/h7,13H,5-6,8-9H2,1-4H3.
What are the key properties of (7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate?
(7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate has a molecular weight of 346.34 g/mol, XLogP of 1.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-2,7-dimethyl-1,8-dinitrooct-2-en-4-yl) acetate is sourced from PubChem (CID 54310278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).