(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate

C16H16O5 — CID 19872716

IUPAC(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(C)cccc2c1OC(C)=O
InChIInChI=1S/C16H16O5/c1-9-6-5-7-12-15(9)13(20-10(2)17)8-14(19-4)16(12)21-11(3)18/h5-8H,1-4H3
InChIKeyNNHQGSMHXMJGRB-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.01
Rot. Bonds3

About (4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate

(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate (PubChem CID 19872716) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
PubChem CID19872716
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(C)cccc2c1OC(C)=O
InChIInChI=1S/C16H16O5/c1-9-6-5-7-12-15(9)13(20-10(2)17)8-14(19-4)16(12)21-11(3)18/h5-8H,1-4H3
InChIKeyNNHQGSMHXMJGRB-UHFFFAOYSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.01
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-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate
CID 19908960
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate
CID 22671378
(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate
CID 162747341
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344
(2-methyl-6-sulfanylphenyl) acetate
CID 174649835
(4-formyl-9-methoxy-5-methylbenzo[f][1]benzofuran-3-yl) acetate
CID 162886878
(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
CID 88611295
(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate
CID 19872956
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
(2-acetyl-5-acetyloxy-4,6,8-trimethoxynaphthalen-1-yl) acetate
CID 11509078

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate?
The IUPAC name of (4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate (CID 19872716) is (4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate is COc1cc(OC(C)=O)c2c(C)cccc2c1OC(C)=O.
What is the InChIKey of (4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate?
The InChIKey is NNHQGSMHXMJGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-9-6-5-7-12-15(9)13(20-10(2)17)8-14(19-4)16(12)21-11(3)18/h5-8H,1-4H3.
What are the key properties of (4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate?
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate has a molecular weight of 288.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate is sourced from PubChem (CID 19872716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).