(1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate

C15H27NO4 — CID 118605253

IUPAC(1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)CCCC([N+](=O)[O-])CC1
InChIInChI=1S/C15H27NO4/c1-5-14(3,4)13(17)20-15(6-2)10-7-8-12(9-11-15)16(18)19/h12H,5-11H2,1-4H3
InChIKeyXFDLHVBUPJVKOO-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.72
Rot. Bonds5

About (1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate

(1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate (PubChem CID 118605253) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate
PubChem CID118605253
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)CCCC([N+](=O)[O-])CC1
InChIInChI=1S/C15H27NO4/c1-5-14(3,4)13(17)20-15(6-2)10-7-8-12(9-11-15)16(18)19/h12H,5-11H2,1-4H3
InChIKeyXFDLHVBUPJVKOO-UHFFFAOYSA-N
XLogP3.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.72
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

[1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 118227596
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88551593
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
tert-butyl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 159238972
(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
CID 123431668
[1-(2-methylbutyl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368364
[1-(2-ethoxy-2-oxoethyl)cyclopentyl] 2,2-dimethylbutanoate
CID 155620166
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
1-(3,3-dimethylpent-1-en-2-yloxy)-1-ethylcyclopentane
CID 66804245
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate (CID 118605253) is (1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate is CCC1(OC(=O)C(C)(C)CC)CCCC([N+](=O)[O-])CC1.
What is the InChIKey of (1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate?
The InChIKey is XFDLHVBUPJVKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-5-14(3,4)13(17)20-15(6-2)10-7-8-12(9-11-15)16(18)19/h12H,5-11H2,1-4H3.
What are the key properties of (1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate?
(1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate has a molecular weight of 285.38 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-nitrocycloheptyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 118605253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).