ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate

C18H20O3 — CID 129382267

IUPACethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)[C@@H](CC)c1cccc2ccccc12
InChIInChI=1S/C18H20O3/c1-3-14(17(19)12-18(20)21-4-2)16-11-7-9-13-8-5-6-10-15(13)16/h5-11,14H,3-4,12H2,1-2H3/t14-/m0/s1
InChIKeyCLRYAUGIRRUGPF-AWEZNQCLSA-N
MW284.36 g/mol
LogP3.86
Rot. Bonds6

About ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate

ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate (PubChem CID 129382267) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate
PubChem CID129382267
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Nameethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)[C@@H](CC)c1cccc2ccccc12
InChIInChI=1S/C18H20O3/c1-3-14(17(19)12-18(20)21-4-2)16-11-7-9-13-8-5-6-10-15(13)16/h5-11,14H,3-4,12H2,1-2H3/t14-/m0/s1
InChIKeyCLRYAUGIRRUGPF-AWEZNQCLSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
ethyl 5-hydroxy-4-naphthalen-1-ylhexanoate
CID 174829353
methyl 3-amino-2-naphthalen-1-ylpropanoate;hydrochloride
CID 19963460
ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate
CID 79298470
propyl 3-amino-3-naphthalen-1-ylpropanoate
CID 23109941
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate
CID 174899487
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
2-naphthalen-1-ylhexanoyl chloride
CID 131880950
diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
CID 102169461
ethyl 3-oxo-4-phenylhept-6-enoate
CID 11746930

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate?
The IUPAC name of ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate (CID 129382267) is ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate.
What is the SMILES notation for ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate?
The canonical SMILES for ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate is CCOC(=O)CC(=O)[C@@H](CC)c1cccc2ccccc12.
What is the InChIKey of ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate?
The InChIKey is CLRYAUGIRRUGPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-14(17(19)12-18(20)21-4-2)16-11-7-9-13-8-5-6-10-15(13)16/h5-11,14H,3-4,12H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate?
ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate has a molecular weight of 284.36 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate is sourced from PubChem (CID 129382267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).