3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione

C19H18O4 — CID 167231252

IUPAC3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione
SMILESCCCCOc1cc(C)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C19H18O4/c1-3-4-8-23-12-9-11(2)16-14(10-12)18(21)13-6-5-7-15(20)17(13)19(16)22/h5-7,9-10,20H,3-4,8H2,1-2H3
InChIKeyLMSUQAYFYGQHGA-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.65
Rot. Bonds4

About 3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione

3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione (PubChem CID 167231252) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione.

Molecular Properties

Compound Name3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione
PubChem CID167231252
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione
SMILESCCCCOc1cc(C)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C19H18O4/c1-3-4-8-23-12-9-11(2)16-14(10-12)18(21)13-6-5-7-15(20)17(13)19(16)22/h5-7,9-10,20H,3-4,8H2,1-2H3
InChIKeyLMSUQAYFYGQHGA-UHFFFAOYSA-N
XLogP3.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 22833213
4-butoxy-2,5-bis[3-(diethylamino)propoxy]fluoren-9-one
CID 19594888
3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 10738783
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione
CID 3592817
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
CID 162675743
4-butoxy-2,6-diethylphenol;4-butoxy-2,6-dimethylphenol
CID 175396015
1-hydroxy-3-[3-(2-methylpropylamino)propoxy]anthracene-9,10-dione
CID 91110312
3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione
CID 122183423

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione?
The IUPAC name of 3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione (CID 167231252) is 3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione.
What is the SMILES notation for 3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione?
The canonical SMILES for 3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione is CCCCOc1cc(C)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione?
The InChIKey is LMSUQAYFYGQHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-4-8-23-12-9-11(2)16-14(10-12)18(21)13-6-5-7-15(20)17(13)19(16)22/h5-7,9-10,20H,3-4,8H2,1-2H3.
What are the key properties of 3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione?
3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione has a molecular weight of 310.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione is sourced from PubChem (CID 167231252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).