(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate

C21H25NO4 — CID 3125188

IUPAC(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate
SMILESC=C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)CC2=C(C)CCC12
InChIInChI=1S/C21H25NO4/c1-13-5-10-17-14(2)11-19(21(3,4)12-18(13)17)26-20(23)15-6-8-16(9-7-15)22(24)25/h6-9,17,19H,2,5,10-12H2,1,3-4H3
InChIKeyFIVVYCVIXJNZET-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.22
Rot. Bonds3

About (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate

(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate (PubChem CID 3125188) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate
PubChem CID3125188
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate
SMILESC=C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)CC2=C(C)CCC12
InChIInChI=1S/C21H25NO4/c1-13-5-10-17-14(2)11-19(21(3,4)12-18(13)17)26-20(23)15-6-8-16(9-7-15)22(24)25/h6-9,17,19H,2,5,10-12H2,1,3-4H3
InChIKeyFIVVYCVIXJNZET-UHFFFAOYSA-N
XLogP5.22
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.22
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

(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate
CID 3125189
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CID 101087693
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CID 98541790
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CID 124653709
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate?
The IUPAC name of (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate (CID 3125188) is (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate.
What is the SMILES notation for (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate?
The canonical SMILES for (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate is C=C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)CC2=C(C)CCC12.
What is the InChIKey of (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate?
The InChIKey is FIVVYCVIXJNZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-5-10-17-14(2)11-19(21(3,4)12-18(13)17)26-20(23)15-6-8-16(9-7-15)22(24)25/h6-9,17,19H,2,5,10-12H2,1,3-4H3.
What are the key properties of (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate?
(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate has a molecular weight of 355.43 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate is sourced from PubChem (CID 3125188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).