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

C39H60O3 — CID 157125557

IUPAC6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;1,2,3,4,5,6-hexamethylbenzene;propane
SMILESCCC.CCCC(CC1CC(=O)c2c(C)ccc(C)c2C1)C(CC)C(=O)CC(C)=O.Cc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C24H34O3.C12H18.C3H8/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;1-7-8(2)10(4)12(6)11(5)9(7)3;1-3-2/h9-10,18-20H,6-8,11-14H2,1-5H3;1-6H3;3H2,1-2H3
InChIKeyAILUNRBJURKKGC-UHFFFAOYSA-N
MW576.91 g/mol
LogP10.38
Rot. Bonds9

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

6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;1,2,3,4,5,6-hexamethylbenzene;propane (PubChem CID 157125557) has the molecular formula C39H60O3 and a molecular weight of 576.91 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;1,2,3,4,5,6-hexamethylbenzene;propane.

Molecular Properties

Compound Name6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;1,2,3,4,5,6-hexamethylbenzene;propane
PubChem CID157125557
Molecular FormulaC39H60O3
Molecular Weight576.91 g/mol
Exact Mass576.45
IUPAC Name6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;1,2,3,4,5,6-hexamethylbenzene;propane
SMILESCCC.CCCC(CC1CC(=O)c2c(C)ccc(C)c2C1)C(CC)C(=O)CC(C)=O.Cc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C24H34O3.C12H18.C3H8/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;1-7-8(2)10(4)12(6)11(5)9(7)3;1-3-2/h9-10,18-20H,6-8,11-14H2,1-5H3;1-6H3;3H2,1-2H3
InChIKeyAILUNRBJURKKGC-UHFFFAOYSA-N
XLogP10.38
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 510.38
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;1,2,3,4,5,6-hexamethylbenzene;propane?
The IUPAC name of 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;1,2,3,4,5,6-hexamethylbenzene;propane (CID 157125557) is 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;1,2,3,4,5,6-hexamethylbenzene;propane.
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;1,2,3,4,5,6-hexamethylbenzene;propane?
The canonical SMILES for 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;1,2,3,4,5,6-hexamethylbenzene;propane is CCC.CCCC(CC1CC(=O)c2c(C)ccc(C)c2C1)C(CC)C(=O)CC(C)=O.Cc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;1,2,3,4,5,6-hexamethylbenzene;propane?
The InChIKey is AILUNRBJURKKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3.C12H18.C3H8/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;1-7-8(2)10(4)12(6)11(5)9(7)3;1-3-2/h9-10,18-20H,6-8,11-14H2,1-5H3;1-6H3;3H2,1-2H3.
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;1,2,3,4,5,6-hexamethylbenzene;propane?
6-[(5,8-dimethyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-5-ethylnonane-2,4-dione;1,2,3,4,5,6-hexamethylbenzene;propane has a molecular weight of 576.91 g/mol, XLogP of 10.38, 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;1,2,3,4,5,6-hexamethylbenzene;propane is sourced from PubChem (CID 157125557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).