methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate

C18H24O4 — CID 70010309

IUPACmethyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate
SMILESCOC(=O)CCCCC(O)C1(C)CCc2ccccc2C1=O
InChIInChI=1S/C18H24O4/c1-18(15(19)9-5-6-10-16(20)22-2)12-11-13-7-3-4-8-14(13)17(18)21/h3-4,7-8,15,19H,5-6,9-12H2,1-2H3
InChIKeyXSYFFTLLJCLJEN-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.92
Rot. Bonds6

About methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate

methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate (PubChem CID 70010309) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate
PubChem CID70010309
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate
SMILESCOC(=O)CCCCC(O)C1(C)CCc2ccccc2C1=O
InChIInChI=1S/C18H24O4/c1-18(15(19)9-5-6-10-16(20)22-2)12-11-13-7-3-4-8-14(13)17(18)21/h3-4,7-8,15,19H,5-6,9-12H2,1-2H3
InChIKeyXSYFFTLLJCLJEN-UHFFFAOYSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate
CID 75500939
methyl 3-(3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-1-yl)-3-oxopropanoate
CID 101469190
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 6-hydroxy-8-phenyloct-7-ynoate
CID 170782800

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate?
The IUPAC name of methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate (CID 70010309) is methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate.
What is the SMILES notation for methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate?
The canonical SMILES for methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate is COC(=O)CCCCC(O)C1(C)CCc2ccccc2C1=O.
What is the InChIKey of methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate?
The InChIKey is XSYFFTLLJCLJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-18(15(19)9-5-6-10-16(20)22-2)12-11-13-7-3-4-8-14(13)17(18)21/h3-4,7-8,15,19H,5-6,9-12H2,1-2H3.
What are the key properties of methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate?
methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate has a molecular weight of 304.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate is sourced from PubChem (CID 70010309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).