methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate

C18H24O3 — CID 167093111

IUPACmethyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate
SMILESCOC(=O)CC1(CCCC=O)CCCc2c(C)cccc21
InChIInChI=1S/C18H24O3/c1-14-7-5-9-16-15(14)8-6-11-18(16,10-3-4-12-19)13-17(20)21-2/h5,7,9,12H,3-4,6,8,10-11,13H2,1-2H3
InChIKeyAWGFXATZOOOKST-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.50
Rot. Bonds6

About methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate

methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate (PubChem CID 167093111) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate
PubChem CID167093111
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Namemethyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate
SMILESCOC(=O)CC1(CCCC=O)CCCc2c(C)cccc21
InChIInChI=1S/C18H24O3/c1-14-7-5-9-16-15(14)8-6-11-18(16,10-3-4-12-19)13-17(20)21-2/h5,7,9,12H,3-4,6,8,10-11,13H2,1-2H3
InChIKeyAWGFXATZOOOKST-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate (CID 167093111) is methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate is COC(=O)CC1(CCCC=O)CCCc2c(C)cccc21.
What is the InChIKey of methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate?
The InChIKey is AWGFXATZOOOKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-14-7-5-9-16-15(14)8-6-11-18(16,10-3-4-12-19)13-17(20)21-2/h5,7,9,12H,3-4,6,8,10-11,13H2,1-2H3.
What are the key properties of methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate?
methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate has a molecular weight of 288.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-1-(4-oxobutyl)-3,4-dihydro-2H-naphthalen-1-yl]acetate is sourced from PubChem (CID 167093111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).