methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate

C18H18O6 — CID 11530016

IUPACmethyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate
SMILESCOC(=O)CCc1ccc2ccc(OC(C)=O)c(OC(C)=O)c2c1
InChIInChI=1S/C18H18O6/c1-11(19)23-16-8-7-14-6-4-13(5-9-17(21)22-3)10-15(14)18(16)24-12(2)20/h4,6-8,10H,5,9H2,1-3H3
InChIKeyBSRYVZLORVZRMA-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.80
Rot. Bonds5

About methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate

methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate (PubChem CID 11530016) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate
PubChem CID11530016
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namemethyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate
SMILESCOC(=O)CCc1ccc2ccc(OC(C)=O)c(OC(C)=O)c2c1
InChIInChI=1S/C18H18O6/c1-11(19)23-16-8-7-14-6-4-13(5-9-17(21)22-3)10-15(14)18(16)24-12(2)20/h4,6-8,10H,5,9H2,1-3H3
InChIKeyBSRYVZLORVZRMA-UHFFFAOYSA-N
XLogP2.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(8-aminonaphthalen-2-yl)propanoate
CID 167495420
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
[4-acetyloxy-6-[3-(3,4-dimethoxyphenyl)propanoyl]naphthalen-1-yl] acetate
CID 14277990
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
[3-acetyloxy-6-(2-aminoethyl)-4-methylnaphthalen-2-yl] acetate;hydrochloride
CID 70550498
methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate
CID 116996350
methyl 3-(4-formylphenyl)propanoate
CID 11063253
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate?
The IUPAC name of methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate (CID 11530016) is methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate.
What is the SMILES notation for methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate?
The canonical SMILES for methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate is COC(=O)CCc1ccc2ccc(OC(C)=O)c(OC(C)=O)c2c1.
What is the InChIKey of methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate?
The InChIKey is BSRYVZLORVZRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-11(19)23-16-8-7-14-6-4-13(5-9-17(21)22-3)10-15(14)18(16)24-12(2)20/h4,6-8,10H,5,9H2,1-3H3.
What are the key properties of methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate?
methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate has a molecular weight of 330.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7,8-diacetyloxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 11530016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).