(4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate

C19H22O5 — CID 19872930

IUPAC(4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate
SMILESCCC(C)c1c(OC)c(OC(C)=O)c2ccccc2c1OC(C)=O
InChIInChI=1S/C19H22O5/c1-6-11(2)16-17(23-12(3)20)14-9-7-8-10-15(14)18(19(16)22-5)24-13(4)21/h7-11H,6H2,1-5H3
InChIKeyIWMKDHJRGCJRAD-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.21
Rot. Bonds5

About (4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate

(4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate (PubChem CID 19872930) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate
PubChem CID19872930
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate
SMILESCCC(C)c1c(OC)c(OC(C)=O)c2ccccc2c1OC(C)=O
InChIInChI=1S/C19H22O5/c1-6-11(2)16-17(23-12(3)20)14-9-7-8-10-15(14)18(19(16)22-5)24-13(4)21/h7-11H,6H2,1-5H3
InChIKeyIWMKDHJRGCJRAD-UHFFFAOYSA-N
XLogP4.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.21
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-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
CID 19873003
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
(4-ethoxycarbonyloxy-2,3-dimethoxynaphthalen-1-yl) ethyl carbonate
CID 14302873
(4-butan-2-yl-3,5-dimethylphenyl) acetate
CID 158728022
(10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate
CID 153455253
[4-(dimethylcarbamoyloxy)-2,3-dimethoxynaphthalen-1-yl] N,N-dimethylcarbamate
CID 14302870
(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate
CID 23038229
(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate
CID 19872956
[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67897809
1-(10-methoxyanthracen-9-yl)ethanone
CID 176915779
(2,6-diethylphenyl) acetate
CID 23273842

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate?
The IUPAC name of (4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate (CID 19872930) is (4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate is CCC(C)c1c(OC)c(OC(C)=O)c2ccccc2c1OC(C)=O.
What is the InChIKey of (4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate?
The InChIKey is IWMKDHJRGCJRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-6-11(2)16-17(23-12(3)20)14-9-7-8-10-15(14)18(19(16)22-5)24-13(4)21/h7-11H,6H2,1-5H3.
What are the key properties of (4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate?
(4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate has a molecular weight of 330.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate is sourced from PubChem (CID 19872930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).