4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one

C26H34O3 — CID 20542347

IUPAC4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one
SMILESCCCCCCCCCCCCc1ccc(O)c2c1Cc1cccc(O)c1C2=O
InChIInChI=1S/C26H34O3/c1-2-3-4-5-6-7-8-9-10-11-13-19-16-17-23(28)25-21(19)18-20-14-12-15-22(27)24(20)26(25)29/h12,14-17,27-28H,2-11,13,18H2,1H3
InChIKeyPDMSOMFHLMAGQA-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.70
Rot. Bonds11

About 4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one

4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one (PubChem CID 20542347) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one.

Molecular Properties

Compound Name4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one
PubChem CID20542347
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one
SMILESCCCCCCCCCCCCc1ccc(O)c2c1Cc1cccc(O)c1C2=O
InChIInChI=1S/C26H34O3/c1-2-3-4-5-6-7-8-9-10-11-13-19-16-17-23(28)25-21(19)18-20-14-12-15-22(27)24(20)26(25)29/h12,14-17,27-28H,2-11,13,18H2,1H3
InChIKeyPDMSOMFHLMAGQA-UHFFFAOYSA-N
XLogP6.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol
CID 150413225
2-(9H-fluoren-1-yl)-3,4-dioctylphenol
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4-butyl-2-(9H-fluoren-1-yl)-3-octylphenol
CID 150998835
1-hydroxy-2-pentyl-10H-anthracen-9-one
CID 175148432
1-butyl-5-methyl-9H-fluorene
CID 173246680
7-hexyl-3H-1-benzofuran-2-one
CID 10082119
2-(2-dodecylphenyl)-3-nonylphenol
CID 174697962
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
lithium;2-dodecylphenol;hydride
CID 174657819
2-dodecylphenol
CID 160834917
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one?
The IUPAC name of 4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one (CID 20542347) is 4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one.
What is the SMILES notation for 4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one?
The canonical SMILES for 4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one is CCCCCCCCCCCCc1ccc(O)c2c1Cc1cccc(O)c1C2=O.
What is the InChIKey of 4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one?
The InChIKey is PDMSOMFHLMAGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-2-3-4-5-6-7-8-9-10-11-13-19-16-17-23(28)25-21(19)18-20-14-12-15-22(27)24(20)26(25)29/h12,14-17,27-28H,2-11,13,18H2,1H3.
What are the key properties of 4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one?
4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one has a molecular weight of 394.56 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one is sourced from PubChem (CID 20542347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).