6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid

C17H18O4 — CID 10708341

IUPAC6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid
SMILESCC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
InChIKeyICGRXHWXPCXIKM-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.42
Rot. Bonds6

About 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid

6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid (PubChem CID 10708341) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid
PubChem CID10708341
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid
SMILESCC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
InChIKeyICGRXHWXPCXIKM-UHFFFAOYSA-N
XLogP3.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid?
The IUPAC name of 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid (CID 10708341) is 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid.
What is the SMILES notation for 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid?
The canonical SMILES for 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid is CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid?
The InChIKey is ICGRXHWXPCXIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19).
What are the key properties of 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid?
6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid is sourced from PubChem (CID 10708341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).