methyl 9-naphthalen-1-yl-8-oxononanoate

C20H24O3 — CID 58248652

IUPACmethyl 9-naphthalen-1-yl-8-oxononanoate
SMILESCOC(=O)CCCCCCC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C20H24O3/c1-23-20(22)14-5-3-2-4-12-18(21)15-17-11-8-10-16-9-6-7-13-19(16)17/h6-11,13H,2-5,12,14-15H2,1H3
InChIKeyGXOLYFBDKAXEHR-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.47
Rot. Bonds9

About methyl 9-naphthalen-1-yl-8-oxononanoate

methyl 9-naphthalen-1-yl-8-oxononanoate (PubChem CID 58248652) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 9-naphthalen-1-yl-8-oxononanoate.

Molecular Properties

Compound Namemethyl 9-naphthalen-1-yl-8-oxononanoate
PubChem CID58248652
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Namemethyl 9-naphthalen-1-yl-8-oxononanoate
SMILESCOC(=O)CCCCCCC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C20H24O3/c1-23-20(22)14-5-3-2-4-12-18(21)15-17-11-8-10-16-9-6-7-13-19(16)17/h6-11,13H,2-5,12,14-15H2,1H3
InChIKeyGXOLYFBDKAXEHR-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(naphthalen-1-ylmethylamino)butanoate
CID 60676758
5-methylsulfonyl-1-naphthalen-1-ylpentan-2-one
CID 105084239
tert-butyl 5-naphthalen-1-yl-4-oxopentanoate
CID 159291703
1-hydroxy-3-naphthalen-1-ylpropan-2-one
CID 57239921
4-ethoxy-1-naphthalen-1-ylbutan-2-one
CID 61054445
1-naphthalen-1-ylpentane-2,4-dione
CID 54264117
1-naphthalen-1-ylbutan-2-one
CID 4564544
dinaphthalen-1-yl dodecanedioate
CID 14512922
dimethyl 9-oxooctadecanedioate
CID 544455
1,8-dinaphthalen-1-yloctane-1,5,7-trione
CID 140639848
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153

Frequently Asked Questions

What is the IUPAC name of methyl 9-naphthalen-1-yl-8-oxononanoate?
The IUPAC name of methyl 9-naphthalen-1-yl-8-oxononanoate (CID 58248652) is methyl 9-naphthalen-1-yl-8-oxononanoate.
What is the SMILES notation for methyl 9-naphthalen-1-yl-8-oxononanoate?
The canonical SMILES for methyl 9-naphthalen-1-yl-8-oxononanoate is COC(=O)CCCCCCC(=O)Cc1cccc2ccccc12.
What is the InChIKey of methyl 9-naphthalen-1-yl-8-oxononanoate?
The InChIKey is GXOLYFBDKAXEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-23-20(22)14-5-3-2-4-12-18(21)15-17-11-8-10-16-9-6-7-13-19(16)17/h6-11,13H,2-5,12,14-15H2,1H3.
What are the key properties of methyl 9-naphthalen-1-yl-8-oxononanoate?
methyl 9-naphthalen-1-yl-8-oxononanoate has a molecular weight of 312.41 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-naphthalen-1-yl-8-oxononanoate is sourced from PubChem (CID 58248652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).