3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione

C20H24O3 — CID 57201426

IUPAC3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione
SMILESCC(C)(C)C1CCCC(C2C(=O)C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C20H24O3/c1-20(2,3)13-8-6-7-12(11-13)16-17(21)14-9-4-5-10-15(14)18(22)19(16)23/h4-5,9-10,12-13,16H,6-8,11H2,1-3H3
InChIKeyHMOQWMPRFWOUQB-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.10
Rot. Bonds1

About 3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione

3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione (PubChem CID 57201426) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione.

Molecular Properties

Compound Name3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione
PubChem CID57201426
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione
SMILESCC(C)(C)C1CCCC(C2C(=O)C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C20H24O3/c1-20(2,3)13-8-6-7-12(11-13)16-17(21)14-9-4-5-10-15(14)18(22)19(16)23/h4-5,9-10,12-13,16H,6-8,11H2,1-3H3
InChIKeyHMOQWMPRFWOUQB-UHFFFAOYSA-N
XLogP4.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione?
The IUPAC name of 3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione (CID 57201426) is 3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione.
What is the SMILES notation for 3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione?
The canonical SMILES for 3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione is CC(C)(C)C1CCCC(C2C(=O)C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione?
The InChIKey is HMOQWMPRFWOUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-20(2,3)13-8-6-7-12(11-13)16-17(21)14-9-4-5-10-15(14)18(22)19(16)23/h4-5,9-10,12-13,16H,6-8,11H2,1-3H3.
What are the key properties of 3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione?
3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione has a molecular weight of 312.41 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylcyclohexyl)naphthalene-1,2,4-trione is sourced from PubChem (CID 57201426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).