(3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate

C12H19NO4 — CID 15102946

IUPAC(3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate
SMILESC=CC(C)(CCC(C(=C)C)[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C12H19NO4/c1-6-12(5,17-10(4)14)8-7-11(9(2)3)13(15)16/h6,11H,1-2,7-8H2,3-5H3
InChIKeyQWBHEBNNBHNEBI-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.50
Rot. Bonds7

About (3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate

(3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate (PubChem CID 15102946) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate.

Molecular Properties

Compound Name(3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate
PubChem CID15102946
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate
SMILESC=CC(C)(CCC(C(=C)C)[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C12H19NO4/c1-6-12(5,17-10(4)14)8-7-11(9(2)3)13(15)16/h6,11H,1-2,7-8H2,3-5H3
InChIKeyQWBHEBNNBHNEBI-UHFFFAOYSA-N
XLogP2.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3,6-dimethylhept-1-en-3-yl acetate
CID 154263841
(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate
CID 78065069
[(3R)-5-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855270
[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855269
[(2R)-2-methyl-1-oxohex-5-en-2-yl] acetate
CID 11829866
(1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate
CID 177417708
(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate
CID 69389198
[5-(2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl)-3-methylpent-1-en-3-yl] acetate
CID 23425312
1-nitroprop-2-enyl acetate
CID 54465399
3,7-dimethylocta-1,6-dien-3-yl acetate;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 22134021
4-nitrononan-3-one
CID 13140430
bis(3-methylpent-1-en-3-yl) carbonate
CID 174555873

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate?
The IUPAC name of (3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate (CID 15102946) is (3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate.
What is the SMILES notation for (3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate?
The canonical SMILES for (3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate is C=CC(C)(CCC(C(=C)C)[N+](=O)[O-])OC(C)=O.
What is the InChIKey of (3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate?
The InChIKey is QWBHEBNNBHNEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-6-12(5,17-10(4)14)8-7-11(9(2)3)13(15)16/h6,11H,1-2,7-8H2,3-5H3.
What are the key properties of (3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate?
(3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate has a molecular weight of 241.29 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-6-nitroocta-1,7-dien-3-yl) acetate is sourced from PubChem (CID 15102946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).