butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C18H22O3 — CID 54393649

IUPACbutyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCCCCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C18H22O3/c1-4-5-10-21-18(19)13(2)14-6-7-16-12-17(20-3)9-8-15(16)11-14/h6-9,11-13H,4-5,10H2,1-3H3/t13-/m0/s1
InChIKeyVIKFUEUFSFCFQU-ZDUSSCGKSA-N
MW286.37 g/mol
LogP4.30
Rot. Bonds6

About butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 54393649) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID54393649
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namebutyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCCCCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C18H22O3/c1-4-5-10-21-18(19)13(2)14-6-7-16-12-17(20-3)9-8-15(16)11-14/h6-9,11-13H,4-5,10H2,1-3H3/t13-/m0/s1
InChIKeyVIKFUEUFSFCFQU-ZDUSSCGKSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.30
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

heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate
CID 118859513
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658
3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 164622703
[2-(3-hydroxypropoxy)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 57485094
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
2-chlorosulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 51351147
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 54393649) is butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is CCCCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is VIKFUEUFSFCFQU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22O3/c1-4-5-10-21-18(19)13(2)14-6-7-16-12-17(20-3)9-8-15(16)11-14/h6-9,11-13H,4-5,10H2,1-3H3/t13-/m0/s1.
What are the key properties of butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 286.37 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 54393649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).