5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane

C31H50O3 — CID 158854601

IUPAC5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane
SMILESCCC.CCCC(CC1CC(=O)c2c(C)ccc(CCC(C)C)c2C1)C(CC)C(=O)CC(C)=O
InChIInChI=1S/C28H42O3.C3H8/c1-7-9-23(24(8-2)26(30)14-20(6)29)15-21-16-25-22(12-10-18(3)4)13-11-19(5)28(25)27(31)17-21;1-3-2/h11,13,18,21,23-24H,7-10,12,14-17H2,1-6H3;3H2,1-2H3
InChIKeyIZWQIGOFKJDQOX-UHFFFAOYSA-N
MW470.74 g/mol
LogP8.13
Rot. Bonds12

About 5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane

5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane (PubChem CID 158854601) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane.

Molecular Properties

Compound Name5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane
PubChem CID158854601
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane
SMILESCCC.CCCC(CC1CC(=O)c2c(C)ccc(CCC(C)C)c2C1)C(CC)C(=O)CC(C)=O
InChIInChI=1S/C28H42O3.C3H8/c1-7-9-23(24(8-2)26(30)14-20(6)29)15-21-16-25-22(12-10-18(3)4)13-11-19(5)28(25)27(31)17-21;1-3-2/h11,13,18,21,23-24H,7-10,12,14-17H2,1-6H3;3H2,1-2H3
InChIKeyIZWQIGOFKJDQOX-UHFFFAOYSA-N
XLogP8.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.13
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 5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
The IUPAC name of 5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane (CID 158854601) is 5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane.
What is the SMILES notation for 5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
The canonical SMILES for 5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane is CCC.CCCC(CC1CC(=O)c2c(C)ccc(CCC(C)C)c2C1)C(CC)C(=O)CC(C)=O.
What is the InChIKey of 5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
The InChIKey is IZWQIGOFKJDQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O3.C3H8/c1-7-9-23(24(8-2)26(30)14-20(6)29)15-21-16-25-22(12-10-18(3)4)13-11-19(5)28(25)27(31)17-21;1-3-2/h11,13,18,21,23-24H,7-10,12,14-17H2,1-6H3;3H2,1-2H3.
What are the key properties of 5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane?
5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane has a molecular weight of 470.74 g/mol, XLogP of 8.13, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[[5-methyl-8-(3-methylbutyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]nonane-2,4-dione;propane is sourced from PubChem (CID 158854601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).