6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione

C14H14O4 — CID 162879047

IUPAC6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione
SMILESCC1=CC(=O)c2cc(O)c(O)c(C(C)C)c2C1=O
InChIInChI=1S/C14H14O4/c1-6(2)11-12-8(5-10(16)14(11)18)9(15)4-7(3)13(12)17/h4-6,16,18H,1-3H3
InChIKeyFTNGQEAVEMTPJY-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.55
Rot. Bonds1

About 6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione

6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione (PubChem CID 162879047) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione
PubChem CID162879047
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione
SMILESCC1=CC(=O)c2cc(O)c(O)c(C(C)C)c2C1=O
InChIInChI=1S/C14H14O4/c1-6(2)11-12-8(5-10(16)14(11)18)9(15)4-7(3)13(12)17/h4-6,16,18H,1-3H3
InChIKeyFTNGQEAVEMTPJY-UHFFFAOYSA-N
XLogP2.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione?
The IUPAC name of 6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione (CID 162879047) is 6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione.
What is the SMILES notation for 6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione?
The canonical SMILES for 6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione is CC1=CC(=O)c2cc(O)c(O)c(C(C)C)c2C1=O.
What is the InChIKey of 6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione?
The InChIKey is FTNGQEAVEMTPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-6(2)11-12-8(5-10(16)14(11)18)9(15)4-7(3)13(12)17/h4-6,16,18H,1-3H3.
What are the key properties of 6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione?
6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione has a molecular weight of 246.26 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2-methyl-8-propan-2-ylnaphthalene-1,4-dione is sourced from PubChem (CID 162879047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).