5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid

C24H38O5 — CID 162853711

IUPAC5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CCCC2C(C)(CCC(C)CC(=O)O)C(C)C(=O)C(OC(=O)C(C)C)C12C
InChIInChI=1S/C24H38O5/c1-14(2)22(28)29-21-20(27)17(5)23(6,12-11-15(3)13-19(25)26)18-10-8-9-16(4)24(18,21)7/h9,14-15,17-18,21H,8,10-13H2,1-7H3,(H,25,26)
InChIKeyYGGJHJKVJKTBLF-UHFFFAOYSA-N
MW406.56 g/mol
LogP5.03
Rot. Bonds7

About 5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid

5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 162853711) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID162853711
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CCCC2C(C)(CCC(C)CC(=O)O)C(C)C(=O)C(OC(=O)C(C)C)C12C
InChIInChI=1S/C24H38O5/c1-14(2)22(28)29-21-20(27)17(5)23(6,12-11-15(3)13-19(25)26)18-10-8-9-16(4)24(18,21)7/h9,14-15,17-18,21H,8,10-13H2,1-7H3,(H,25,26)
InChIKeyYGGJHJKVJKTBLF-UHFFFAOYSA-N
XLogP5.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of 5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid (CID 162853711) is 5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for 5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for 5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid is CC1=CCCC2C(C)(CCC(C)CC(=O)O)C(C)C(=O)C(OC(=O)C(C)C)C12C.
What is the InChIKey of 5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is YGGJHJKVJKTBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-14(2)22(28)29-21-20(27)17(5)23(6,12-11-15(3)13-19(25)26)18-10-8-9-16(4)24(18,21)7/h9,14-15,17-18,21H,8,10-13H2,1-7H3,(H,25,26).
What are the key properties of 5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 406.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2,4a,5-tetramethyl-4-(2-methylpropanoyloxy)-3-oxo-4,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 162853711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).