3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione

C21H24O5 — CID 58112239

IUPAC3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione
SMILESCCCOC1=CC(CO)=CC2C(=O)c3cccc(OCCC)c3C(=O)C12
InChIInChI=1S/C21H24O5/c1-3-8-25-16-7-5-6-14-18(16)21(24)19-15(20(14)23)10-13(12-22)11-17(19)26-9-4-2/h5-7,10-11,15,19,22H,3-4,8-9,12H2,1-2H3
InChIKeyAEAIJJYBVHEAFH-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.33
Rot. Bonds7

About 3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione

3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione (PubChem CID 58112239) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione
PubChem CID58112239
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione
SMILESCCCOC1=CC(CO)=CC2C(=O)c3cccc(OCCC)c3C(=O)C12
InChIInChI=1S/C21H24O5/c1-3-8-25-16-7-5-6-14-18(16)21(24)19-15(20(14)23)10-13(12-22)11-17(19)26-9-4-2/h5-7,10-11,15,19,22H,3-4,8-9,12H2,1-2H3
InChIKeyAEAIJJYBVHEAFH-UHFFFAOYSA-N
XLogP3.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-propoxyindene-1,3-dione
CID 139638106
(1,3-dioxo-4-propoxyinden-2-yl) formate
CID 139638227
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
1-propoxy-10H-anthracen-9-one
CID 70009381
5-butoxynaphthalene-1,4-dione
CID 15194033
1,5-bis[2-(diethylamino)ethoxy]-4-propoxyfluoren-9-one
CID 19594796
2-chloro-N-(9,10-dioxo-4,5-dipropoxyanthracen-2-yl)acetamide
CID 72944246
2-phenyl-6-propoxybenzamide
CID 57275841
2-phenyl-3-propoxyphenol
CID 155695054
(2-bromo-3-propoxyphenyl)methanol
CID 118270127
1-heptoxy-2,3-diphenylbenzene
CID 91223664
ethane;2-fluoro-6-propoxybenzoic acid
CID 142472968

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione?
The IUPAC name of 3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione (CID 58112239) is 3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for 3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for 3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione is CCCOC1=CC(CO)=CC2C(=O)c3cccc(OCCC)c3C(=O)C12.
What is the InChIKey of 3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione?
The InChIKey is AEAIJJYBVHEAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-3-8-25-16-7-5-6-14-18(16)21(24)19-15(20(14)23)10-13(12-22)11-17(19)26-9-4-2/h5-7,10-11,15,19,22H,3-4,8-9,12H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione?
3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione has a molecular weight of 356.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1,8-dipropoxy-4a,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 58112239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).