2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione

C21H23ClO2 — CID 169227950

IUPAC2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione
SMILESCC(C)(C)C1CC=C(CC2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H23ClO2/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)20(24)16-7-5-4-6-15(16)19(17)23/h4-8,14H,9-12H2,1-3H3
InChIKeyGTQMFPDGKYXMJE-UHFFFAOYSA-N
MW342.87 g/mol
LogP5.72
Rot. Bonds2

About 2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione

2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione (PubChem CID 169227950) has the molecular formula C21H23ClO2 and a molecular weight of 342.87 g/mol. Its IUPAC name is 2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione
PubChem CID169227950
Molecular FormulaC21H23ClO2
Molecular Weight342.87 g/mol
Exact Mass342.14
IUPAC Name2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione
SMILESCC(C)(C)C1CC=C(CC2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H23ClO2/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)20(24)16-7-5-4-6-15(16)19(17)23/h4-8,14H,9-12H2,1-3H3
InChIKeyGTQMFPDGKYXMJE-UHFFFAOYSA-N
XLogP5.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.87
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione?
The IUPAC name of 2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione (CID 169227950) is 2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione.
What is the SMILES notation for 2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione?
The canonical SMILES for 2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione is CC(C)(C)C1CC=C(CC2=C(Cl)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione?
The InChIKey is GTQMFPDGKYXMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO2/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)20(24)16-7-5-4-6-15(16)19(17)23/h4-8,14H,9-12H2,1-3H3.
What are the key properties of 2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione?
2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione has a molecular weight of 342.87 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione is sourced from PubChem (CID 169227950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).