(4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate

C21H27NO4 — CID 577041

IUPAC(4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate
SMILESCC1=CCCC(C)(C)C12CCCC2(C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27NO4/c1-15-7-5-12-19(2,3)21(15)14-6-13-20(21,4)26-18(23)16-8-10-17(11-9-16)22(24)25/h7-11H,5-6,12-14H2,1-4H3
InChIKeyLIXYERDKJHHPJX-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.45
Rot. Bonds3

About (4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate

(4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate (PubChem CID 577041) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate
PubChem CID577041
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate
SMILESCC1=CCCC(C)(C)C12CCCC2(C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27NO4/c1-15-7-5-12-19(2,3)21(15)14-6-13-20(21,4)26-18(23)16-8-10-17(11-9-16)22(24)25/h7-11H,5-6,12-14H2,1-4H3
InChIKeyLIXYERDKJHHPJX-UHFFFAOYSA-N
XLogP5.45
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.45
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

(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
trimethylsilyl 4-nitrobenzoate
CID 12579305
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate
CID 7054309
3-(4-nitrobenzoyl)oxyadamantane-1-carboxylate
CID 166021228
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide
CID 114314124

Frequently Asked Questions

What is the IUPAC name of (4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate?
The IUPAC name of (4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate (CID 577041) is (4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate.
What is the SMILES notation for (4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate?
The canonical SMILES for (4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate is CC1=CCCC(C)(C)C12CCCC2(C)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate?
The InChIKey is LIXYERDKJHHPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-15-7-5-12-19(2,3)21(15)14-6-13-20(21,4)26-18(23)16-8-10-17(11-9-16)22(24)25/h7-11H,5-6,12-14H2,1-4H3.
What are the key properties of (4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate?
(4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate has a molecular weight of 357.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6,10,10-tetramethylspiro[4.5]dec-6-en-4-yl) 4-nitrobenzoate is sourced from PubChem (CID 577041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).