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

C18H20O4 — CID 10979501

IUPACmethyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
SMILESCOC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20O4/c1-12-13(8-4-3-5-11-16(19)22-2)18(21)15-10-7-6-9-14(15)17(12)20/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyAHJBLLMXMBGUNZ-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.51
Rot. Bonds6

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

methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate (PubChem CID 10979501) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
PubChem CID10979501
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namemethyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
SMILESCOC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20O4/c1-12-13(8-4-3-5-11-16(19)22-2)18(21)15-10-7-6-9-14(15)17(12)20/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyAHJBLLMXMBGUNZ-UHFFFAOYSA-N
XLogP3.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

benzene;methyl 2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]acetate
CID 142457343
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860
(4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium
CID 71595634
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
2-[(5E,8E)-10-hydroxydeca-5,8-dienyl]-3-methylnaphthalene-1,4-dione
CID 73388941
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825
2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
CID 3082405
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
(2R)-2-benzyl-7-(3-methyl-1,4-dioxonaphthalen-2-yl)-4-oxoheptanoic acid
CID 149290429
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
The IUPAC name of methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate (CID 10979501) is methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate.
What is the SMILES notation for methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
The canonical SMILES for methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate is COC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
The InChIKey is AHJBLLMXMBGUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-12-13(8-4-3-5-11-16(19)22-2)18(21)15-10-7-6-9-14(15)17(12)20/h6-7,9-10H,3-5,8,11H2,1-2H3.
What are the key properties of methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate?
methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate has a molecular weight of 300.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate is sourced from PubChem (CID 10979501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).