4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione

C10H12O3 — CID 12027801

IUPAC4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCC(C)(C)C1=C(O)C(=O)C(=O)C=C1
InChIInChI=1S/C10H12O3/c1-10(2,3)6-4-5-7(11)9(13)8(6)12/h4-5,12H,1-3H3
InChIKeyVQFAZMWRFUMTIP-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.55
Rot. Bonds

About 4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione

4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione (PubChem CID 12027801) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione
PubChem CID12027801
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCC(C)(C)C1=C(O)C(=O)C(=O)C=C1
InChIInChI=1S/C10H12O3/c1-10(2,3)6-4-5-7(11)9(13)8(6)12/h4-5,12H,1-3H3
InChIKeyVQFAZMWRFUMTIP-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione (CID 12027801) is 4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione is CC(C)(C)C1=C(O)C(=O)C(=O)C=C1.
What is the InChIKey of 4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is VQFAZMWRFUMTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-10(2,3)6-4-5-7(11)9(13)8(6)12/h4-5,12H,1-3H3.
What are the key properties of 4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione?
4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 180.20 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-hydroxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 12027801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).