6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene

C31H42O3 — CID 159502889

IUPAC6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene
SMILESCCCC(CC1CC(=O)c2c(C)ccc(C)c2C1)C(CC)C(=O)CC(C)=O.Cc1ccccc1
InChIInChI=1S/C24H34O3.C7H8/c1-6-8-19(20(7-2)22(26)11-17(5)25)12-18-13-21-15(3)9-10-16(4)24(21)23(27)14-18;1-7-5-3-2-4-6-7/h9-10,18-20H,6-8,11-14H2,1-5H3;2-6H,1H3
InChIKeyLZPPBRQWGORNBX-UHFFFAOYSA-N
MW462.67 g/mol
LogP7.42
Rot. Bonds9

About 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene

6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene (PubChem CID 159502889) has the molecular formula C31H42O3 and a molecular weight of 462.67 g/mol. Its IUPAC name is 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene.

Molecular Properties

Compound Name6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene
PubChem CID159502889
Molecular FormulaC31H42O3
Molecular Weight462.67 g/mol
Exact Mass462.31
IUPAC Name6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene
SMILESCCCC(CC1CC(=O)c2c(C)ccc(C)c2C1)C(CC)C(=O)CC(C)=O.Cc1ccccc1
InChIInChI=1S/C24H34O3.C7H8/c1-6-8-19(20(7-2)22(26)11-17(5)25)12-18-13-21-15(3)9-10-16(4)24(21)23(27)14-18;1-7-5-3-2-4-6-7/h9-10,18-20H,6-8,11-14H2,1-5H3;2-6H,1H3
InChIKeyLZPPBRQWGORNBX-UHFFFAOYSA-N
XLogP7.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene?
The IUPAC name of 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene (CID 159502889) is 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene.
What is the SMILES notation for 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene?
The canonical SMILES for 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene is CCCC(CC1CC(=O)c2c(C)ccc(C)c2C1)C(CC)C(=O)CC(C)=O.Cc1ccccc1.
What is the InChIKey of 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene?
The InChIKey is LZPPBRQWGORNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3.C7H8/c1-6-8-19(20(7-2)22(26)11-17(5)25)12-18-13-21-15(3)9-10-16(4)24(21)23(27)14-18;1-7-5-3-2-4-6-7/h9-10,18-20H,6-8,11-14H2,1-5H3;2-6H,1H3.
What are the key properties of 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene?
6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene has a molecular weight of 462.67 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;toluene is sourced from PubChem (CID 159502889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).