1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione

C17H14O6 — CID 163112840

IUPAC1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione
SMILESCCCc1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C17H14O6/c1-2-3-7-4-10(19)13-14(15(7)21)16(22)9-5-8(18)6-11(20)12(9)17(13)23/h4-6,18-21H,2-3H2,1H3
InChIKeyQXZPMGRMUNJHJU-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.24
Rot. Bonds2

About 1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione

1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione (PubChem CID 163112840) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione
PubChem CID163112840
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione
SMILESCCCc1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C17H14O6/c1-2-3-7-4-10(19)13-14(15(7)21)16(22)9-5-8(18)6-11(20)12(9)17(13)23/h4-6,18-21H,2-3H2,1H3
InChIKeyQXZPMGRMUNJHJU-UHFFFAOYSA-N
XLogP2.24
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione?
The IUPAC name of 1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione (CID 163112840) is 1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione.
What is the SMILES notation for 1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione?
The canonical SMILES for 1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione is CCCc1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O.
What is the InChIKey of 1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione?
The InChIKey is QXZPMGRMUNJHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-2-3-7-4-10(19)13-14(15(7)21)16(22)9-5-8(18)6-11(20)12(9)17(13)23/h4-6,18-21H,2-3H2,1H3.
What are the key properties of 1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione?
1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione has a molecular weight of 314.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,7-tetrahydroxy-2-propylanthracene-9,10-dione is sourced from PubChem (CID 163112840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).