(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate

C17H18O5 — CID 19872956

IUPAC(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate
SMILESCCc1ccc2c(OC(C)=O)c(OC)cc(OC(C)=O)c2c1
InChIInChI=1S/C17H18O5/c1-5-12-6-7-13-14(8-12)15(21-10(2)18)9-16(20-4)17(13)22-11(3)19/h6-9H,5H2,1-4H3
InChIKeyRTKOHCCZWIYGMA-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.26
Rot. Bonds4

About (4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate

(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate (PubChem CID 19872956) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate
PubChem CID19872956
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate
SMILESCCc1ccc2c(OC(C)=O)c(OC)cc(OC(C)=O)c2c1
InChIInChI=1S/C17H18O5/c1-5-12-6-7-13-14(8-12)15(21-10(2)18)9-16(20-4)17(13)22-11(3)19/h6-9H,5H2,1-4H3
InChIKeyRTKOHCCZWIYGMA-UHFFFAOYSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872975
[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67913070
(2-chloro-5-ethylphenyl) acetate
CID 142057542
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872773
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
[7-(diethylamino)-3-methoxy-4-propanoyloxynaphthalen-1-yl] propanoate
CID 19909126
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
[2,3-diacetyloxy-5-(methoxymethyl)phenyl] acetate
CID 14261267
[5-(cyanomethyl)-2-methoxyphenyl] acetate
CID 11052761

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate?
The IUPAC name of (4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate (CID 19872956) is (4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate is CCc1ccc2c(OC(C)=O)c(OC)cc(OC(C)=O)c2c1.
What is the InChIKey of (4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate?
The InChIKey is RTKOHCCZWIYGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-5-12-6-7-13-14(8-12)15(21-10(2)18)9-16(20-4)17(13)22-11(3)19/h6-9H,5H2,1-4H3.
What are the key properties of (4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate?
(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate has a molecular weight of 302.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate is sourced from PubChem (CID 19872956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).