3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione

C18H18O3 — CID 57253799

IUPAC3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione
SMILESC=CC1(C2C(=O)C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C18H18O3/c1-2-18(10-6-3-7-11-18)14-15(19)12-8-4-5-9-13(12)16(20)17(14)21/h2,4-5,8-9,14H,1,3,6-7,10-11H2
InChIKeyZKPFSTDPELVXBZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.39
Rot. Bonds2

About 3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione

3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione (PubChem CID 57253799) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione.

Molecular Properties

Compound Name3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione
PubChem CID57253799
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione
SMILESC=CC1(C2C(=O)C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C18H18O3/c1-2-18(10-6-3-7-11-18)14-15(19)12-8-4-5-9-13(12)16(20)17(14)21/h2,4-5,8-9,14H,1,3,6-7,10-11H2
InChIKeyZKPFSTDPELVXBZ-UHFFFAOYSA-N
XLogP3.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.39
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione?
The IUPAC name of 3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione (CID 57253799) is 3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione.
What is the SMILES notation for 3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione?
The canonical SMILES for 3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione is C=CC1(C2C(=O)C(=O)c3ccccc3C2=O)CCCCC1.
What is the InChIKey of 3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione?
The InChIKey is ZKPFSTDPELVXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-18(10-6-3-7-11-18)14-15(19)12-8-4-5-9-13(12)16(20)17(14)21/h2,4-5,8-9,14H,1,3,6-7,10-11H2.
What are the key properties of 3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione?
3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione has a molecular weight of 282.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione is sourced from PubChem (CID 57253799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).