2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione

C14H18O2 — CID 14373787

IUPAC2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C14H18O2/c1-14(2,3)11-8-12(15)9-6-4-5-7-10(9)13(11)16/h8H,4-7H2,1-3H3
InChIKeyPQHJNAHTZMNIIZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.98
Rot. Bonds

About 2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione

2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione (PubChem CID 14373787) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione
PubChem CID14373787
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C14H18O2/c1-14(2,3)11-8-12(15)9-6-4-5-7-10(9)13(11)16/h8H,4-7H2,1-3H3
InChIKeyPQHJNAHTZMNIIZ-UHFFFAOYSA-N
XLogP2.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione (CID 14373787) is 2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione is CC(C)(C)C1=CC(=O)C2=C(CCCC2)C1=O.
What is the InChIKey of 2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The InChIKey is PQHJNAHTZMNIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2,3)11-8-12(15)9-6-4-5-7-10(9)13(11)16/h8H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione?
2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione has a molecular weight of 218.30 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 14373787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).