propan-2-yl 4,4-dimethyl-6-nitrohexanoate

C11H21NO4 — CID 174974406

IUPACpropan-2-yl 4,4-dimethyl-6-nitrohexanoate
SMILESCC(C)OC(=O)CCC(C)(C)CC[N+](=O)[O-]
InChIInChI=1S/C11H21NO4/c1-9(2)16-10(13)5-6-11(3,4)7-8-12(14)15/h9H,5-8H2,1-4H3
InChIKeyYLKNQYNSUCTXFN-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.41
Rot. Bonds7

About propan-2-yl 4,4-dimethyl-6-nitrohexanoate

propan-2-yl 4,4-dimethyl-6-nitrohexanoate (PubChem CID 174974406) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is propan-2-yl 4,4-dimethyl-6-nitrohexanoate.

Molecular Properties

Compound Namepropan-2-yl 4,4-dimethyl-6-nitrohexanoate
PubChem CID174974406
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namepropan-2-yl 4,4-dimethyl-6-nitrohexanoate
SMILESCC(C)OC(=O)CCC(C)(C)CC[N+](=O)[O-]
InChIInChI=1S/C11H21NO4/c1-9(2)16-10(13)5-6-11(3,4)7-8-12(14)15/h9H,5-8H2,1-4H3
InChIKeyYLKNQYNSUCTXFN-UHFFFAOYSA-N
XLogP2.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-(5-fluoro-2-nitroanilino)pentanoate
CID 18695390
3-oxo-3-propan-2-yloxypropane-1-sulfonate
CID 156663671
propan-2-yl (4R)-4-methyl-4-prop-2-enoyloxyhexanoate
CID 122494016
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378
bis((3-oxo-3-propan-2-yloxypropyl)tin(3+));trisulfide
CID 173205238
propan-2-yl 4-chloro-4-oxobutanoate
CID 15209176
propan-2-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 112723780
dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate
CID 121221515
4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid
CID 65285506
dimethyl 4-nitro-4-propan-2-ylheptanedioate
CID 121016215
dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate
CID 12714361
butan-2-yl 4,4-dimethylpentanoate
CID 89192130

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,4-dimethyl-6-nitrohexanoate?
The IUPAC name of propan-2-yl 4,4-dimethyl-6-nitrohexanoate (CID 174974406) is propan-2-yl 4,4-dimethyl-6-nitrohexanoate.
What is the SMILES notation for propan-2-yl 4,4-dimethyl-6-nitrohexanoate?
The canonical SMILES for propan-2-yl 4,4-dimethyl-6-nitrohexanoate is CC(C)OC(=O)CCC(C)(C)CC[N+](=O)[O-].
What is the InChIKey of propan-2-yl 4,4-dimethyl-6-nitrohexanoate?
The InChIKey is YLKNQYNSUCTXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-9(2)16-10(13)5-6-11(3,4)7-8-12(14)15/h9H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 4,4-dimethyl-6-nitrohexanoate?
propan-2-yl 4,4-dimethyl-6-nitrohexanoate has a molecular weight of 231.29 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,4-dimethyl-6-nitrohexanoate is sourced from PubChem (CID 174974406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).