tert-butyl 5-naphthalen-1-yl-4-oxopentanoate

C19H22O3 — CID 159291703

IUPACtert-butyl 5-naphthalen-1-yl-4-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C19H22O3/c1-19(2,3)22-18(21)12-11-16(20)13-15-9-6-8-14-7-4-5-10-17(14)15/h4-10H,11-13H2,1-3H3
InChIKeyDLIWHJJRMCFJPJ-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.07
Rot. Bonds5

About tert-butyl 5-naphthalen-1-yl-4-oxopentanoate

tert-butyl 5-naphthalen-1-yl-4-oxopentanoate (PubChem CID 159291703) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is tert-butyl 5-naphthalen-1-yl-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-naphthalen-1-yl-4-oxopentanoate
PubChem CID159291703
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Nametert-butyl 5-naphthalen-1-yl-4-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C19H22O3/c1-19(2,3)22-18(21)12-11-16(20)13-15-9-6-8-14-7-4-5-10-17(14)15/h4-10H,11-13H2,1-3H3
InChIKeyDLIWHJJRMCFJPJ-UHFFFAOYSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
4,4-dimethyl-1-naphthalen-1-ylpentan-2-one
CID 61055866
tert-butyl 5-naphthalen-2-yl-4-oxopentanoate
CID 58498117
methyl 9-naphthalen-1-yl-8-oxononanoate
CID 58248652
4-ethoxy-1-naphthalen-1-ylbutan-2-one
CID 61054445
1-naphthalen-1-ylbutan-2-one
CID 4564544
1-hydroxy-3-naphthalen-1-ylpropan-2-one
CID 57239921
tert-butyl 2-(1-hydroxynaphthalen-2-yl)acetate
CID 102111211
tert-butyl 3-(naphthalen-1-ylsulfonylamino)propanoate
CID 3667575
1-naphthalen-1-ylpentane-2,4-dione
CID 54264117
5-methylsulfonyl-1-naphthalen-1-ylpentan-2-one
CID 105084239
tert-butyl 5-(3-isocyanophenyl)-4-oxopentanoate
CID 58498102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-naphthalen-1-yl-4-oxopentanoate?
The IUPAC name of tert-butyl 5-naphthalen-1-yl-4-oxopentanoate (CID 159291703) is tert-butyl 5-naphthalen-1-yl-4-oxopentanoate.
What is the SMILES notation for tert-butyl 5-naphthalen-1-yl-4-oxopentanoate?
The canonical SMILES for tert-butyl 5-naphthalen-1-yl-4-oxopentanoate is CC(C)(C)OC(=O)CCC(=O)Cc1cccc2ccccc12.
What is the InChIKey of tert-butyl 5-naphthalen-1-yl-4-oxopentanoate?
The InChIKey is DLIWHJJRMCFJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-19(2,3)22-18(21)12-11-16(20)13-15-9-6-8-14-7-4-5-10-17(14)15/h4-10H,11-13H2,1-3H3.
What are the key properties of tert-butyl 5-naphthalen-1-yl-4-oxopentanoate?
tert-butyl 5-naphthalen-1-yl-4-oxopentanoate has a molecular weight of 298.38 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-naphthalen-1-yl-4-oxopentanoate is sourced from PubChem (CID 159291703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).