3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid

C26H38O5 — CID 67541706

IUPAC3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
SMILESCCCCCCCCc1ccc2c(c1)CCC(C(C)(C(=O)O)C(=O)OC(C)CC)C2=O
InChIInChI=1S/C26H38O5/c1-5-7-8-9-10-11-12-19-13-15-21-20(17-19)14-16-22(23(21)27)26(4,24(28)29)25(30)31-18(3)6-2/h13,15,17-18,22H,5-12,14,16H2,1-4H3,(H,28,29)
InChIKeyFFJBGJCANDNIKT-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.77
Rot. Bonds12

About 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid

3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid (PubChem CID 67541706) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
PubChem CID67541706
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
SMILESCCCCCCCCc1ccc2c(c1)CCC(C(C)(C(=O)O)C(=O)OC(C)CC)C2=O
InChIInChI=1S/C26H38O5/c1-5-7-8-9-10-11-12-19-13-15-21-20(17-19)14-16-22(23(21)27)26(4,24(28)29)25(30)31-18(3)6-2/h13,15,17-18,22H,5-12,14,16H2,1-4H3,(H,28,29)
InChIKeyFFJBGJCANDNIKT-UHFFFAOYSA-N
XLogP5.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid (CID 67541706) is 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid is CCCCCCCCc1ccc2c(c1)CCC(C(C)(C(=O)O)C(=O)OC(C)CC)C2=O.
What is the InChIKey of 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
The InChIKey is FFJBGJCANDNIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-5-7-8-9-10-11-12-19-13-15-21-20(17-19)14-16-22(23(21)27)26(4,24(28)29)25(30)31-18(3)6-2/h13,15,17-18,22H,5-12,14,16H2,1-4H3,(H,28,29).
What are the key properties of 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid?
3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid has a molecular weight of 430.59 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-methyl-2-(6-octyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 67541706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).