2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione

C19H22O3 — CID 66954746

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione
SMILESCCc1cc(C)cc(CC)c1C1=C(O)C2CC(=O)CC2C1=O
InChIInChI=1S/C19H22O3/c1-4-11-6-10(3)7-12(5-2)16(11)17-18(21)14-8-13(20)9-15(14)19(17)22/h6-7,14-15,21H,4-5,8-9H2,1-3H3
InChIKeyDHWSLHPMWUMUAH-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.57
Rot. Bonds3

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione (PubChem CID 66954746) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione
PubChem CID66954746
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione
SMILESCCc1cc(C)cc(CC)c1C1=C(O)C2CC(=O)CC2C1=O
InChIInChI=1S/C19H22O3/c1-4-11-6-10(3)7-12(5-2)16(11)17-18(21)14-8-13(20)9-15(14)19(17)22/h6-7,14-15,21H,4-5,8-9H2,1-3H3
InChIKeyDHWSLHPMWUMUAH-UHFFFAOYSA-N
XLogP3.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[(E)-methoxyiminomethyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 118296891
(3'aS,4R,6'aR)-2'-(2,6-diethyl-4-methylphenyl)-3'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,5'-3a,4,6,6a-tetrahydropentalene]-1'-one
CID 58143246
2-(2-chloro-4,6-dimethylphenyl)-3-hydroxy-4,6,7,7a-tetrahydro-3aH-indene-1,5-dione
CID 18521396
(3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one
CID 71032839
2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
CID 58079309
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one
CID 59400616
2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 59400635
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one
CID 90335563
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate
CID 158886871
[2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate
CID 69179550
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one
CID 71110055
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one
CID 90335519

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione (CID 66954746) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione is CCc1cc(C)cc(CC)c1C1=C(O)C2CC(=O)CC2C1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione?
The InChIKey is DHWSLHPMWUMUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-11-6-10(3)7-12(5-2)16(11)17-18(21)14-8-13(20)9-15(14)19(17)22/h6-7,14-15,21H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione has a molecular weight of 298.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione is sourced from PubChem (CID 66954746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).