6-(hydroxymethyl)anthracene-1,4-dione;propane

C18H18O3 — CID 143165069

IUPAC6-(hydroxymethyl)anthracene-1,4-dione;propane
SMILESCCC.O=C1C=CC(=O)c2cc3cc(CO)ccc3cc21
InChIInChI=1S/C15H10O3.C3H8/c16-8-9-1-2-10-6-12-13(7-11(10)5-9)15(18)4-3-14(12)17;1-3-2/h1-7,16H,8H2;3H2,1-2H3
InChIKeyUXGYVUZNVYHTOZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.68
Rot. Bonds1

About 6-(hydroxymethyl)anthracene-1,4-dione;propane

6-(hydroxymethyl)anthracene-1,4-dione;propane (PubChem CID 143165069) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-(hydroxymethyl)anthracene-1,4-dione;propane.

Molecular Properties

Compound Name6-(hydroxymethyl)anthracene-1,4-dione;propane
PubChem CID143165069
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name6-(hydroxymethyl)anthracene-1,4-dione;propane
SMILESCCC.O=C1C=CC(=O)c2cc3cc(CO)ccc3cc21
InChIInChI=1S/C15H10O3.C3H8/c16-8-9-1-2-10-6-12-13(7-11(10)5-9)15(18)4-3-14(12)17;1-3-2/h1-7,16H,8H2;3H2,1-2H3
InChIKeyUXGYVUZNVYHTOZ-UHFFFAOYSA-N
XLogP3.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bexarotene
CID 82146
9-Anthracenecarboxylic acid
CID 2201
1-Naphthoic acid
CID 6847
Arotinoid acid
CID 5289501
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
2-Naphthoic acid
CID 7123
2,6-Naphthalenedicarboxylic acid
CID 14357
2-Anthraquinonecarboxylic acid
CID 67030
3-Hydroxy-1H-phenalen-1-one
CID 139030
Anigorufone
CID 636472
Bms-181156
CID 445576
2-(p-Toluoyl)benzoic acid
CID 66563

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)anthracene-1,4-dione;propane?
The IUPAC name of 6-(hydroxymethyl)anthracene-1,4-dione;propane (CID 143165069) is 6-(hydroxymethyl)anthracene-1,4-dione;propane.
What is the SMILES notation for 6-(hydroxymethyl)anthracene-1,4-dione;propane?
The canonical SMILES for 6-(hydroxymethyl)anthracene-1,4-dione;propane is CCC.O=C1C=CC(=O)c2cc3cc(CO)ccc3cc21.
What is the InChIKey of 6-(hydroxymethyl)anthracene-1,4-dione;propane?
The InChIKey is UXGYVUZNVYHTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O3.C3H8/c16-8-9-1-2-10-6-12-13(7-11(10)5-9)15(18)4-3-14(12)17;1-3-2/h1-7,16H,8H2;3H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)anthracene-1,4-dione;propane?
6-(hydroxymethyl)anthracene-1,4-dione;propane has a molecular weight of 282.34 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)anthracene-1,4-dione;propane is sourced from PubChem (CID 143165069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).