6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione

C20H24O2 — CID 175852792

IUPAC6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCCCCCC1=CCC2C(=O)c3cc(C)ccc3C(=O)C2C1
InChIInChI=1S/C20H24O2/c1-3-4-5-6-14-8-10-16-18(12-14)20(22)15-9-7-13(2)11-17(15)19(16)21/h7-9,11,16,18H,3-6,10,12H2,1-2H3
InChIKeyMVTAIXJZTPHRSI-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.91
Rot. Bonds4

About 6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione

6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione (PubChem CID 175852792) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione.

Molecular Properties

Compound Name6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
PubChem CID175852792
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCCCCCC1=CCC2C(=O)c3cc(C)ccc3C(=O)C2C1
InChIInChI=1S/C20H24O2/c1-3-4-5-6-14-8-10-16-18(12-14)20(22)15-9-7-13(2)11-17(15)19(16)21/h7-9,11,16,18H,3-6,10,12H2,1-2H3
InChIKeyMVTAIXJZTPHRSI-UHFFFAOYSA-N
XLogP4.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-5-methyl-2,3-dihydroinden-1-one
CID 14895354
2-butyl-3,6-dimethylnaphthalene-1,4-dione
CID 10444415
5-methyl-2-propyl-2,3-dihydroinden-1-one
CID 102386664
1-pentylcyclopropene
CID 159067584
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456
1-dodecylcyclopropene
CID 22621656
1-tridecylcyclopropene
CID 22621692
formaldehyde;5-methylisoindol-2-ide-1,3-dione;yttrium
CID 171799012
2,3,6,7-tetramethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 146681516
2-methyl-7-propylanthracene-9,10-dione
CID 118026365
formaldehyde;hexane;1,4-xylene
CID 143308406

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The IUPAC name of 6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione (CID 175852792) is 6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione.
What is the SMILES notation for 6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The canonical SMILES for 6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione is CCCCCC1=CCC2C(=O)c3cc(C)ccc3C(=O)C2C1.
What is the InChIKey of 6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The InChIKey is MVTAIXJZTPHRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-3-4-5-6-14-8-10-16-18(12-14)20(22)15-9-7-13(2)11-17(15)19(16)21/h7-9,11,16,18H,3-6,10,12H2,1-2H3.
What are the key properties of 6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione has a molecular weight of 296.41 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-pentyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione is sourced from PubChem (CID 175852792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).