[6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate

C22H28O5 — CID 123142257

IUPAC[6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1ccc2cc(COC(=O)OC(C)C)ccc2c1
InChIInChI=1S/C22H28O5/c1-6-22(4,5)20(23)25-13-16-7-9-19-12-17(8-10-18(19)11-16)14-26-21(24)27-15(2)3/h7-12,15H,6,13-14H2,1-5H3
InChIKeyWCQCKLROISKUHT-UHFFFAOYSA-N
MW372.46 g/mol
LogP5.38
Rot. Bonds7

About [6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate

[6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate (PubChem CID 123142257) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate
PubChem CID123142257
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1ccc2cc(COC(=O)OC(C)C)ccc2c1
InChIInChI=1S/C22H28O5/c1-6-22(4,5)20(23)25-13-16-7-9-19-12-17(8-10-18(19)11-16)14-26-21(24)27-15(2)3/h7-12,15H,6,13-14H2,1-5H3
InChIKeyWCQCKLROISKUHT-UHFFFAOYSA-N
XLogP5.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate
CID 91717272
(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 20764938
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
2-O-[[6-(2,2-dimethylpropanoyloxy)naphthalen-2-yl]methyl] 1-O-methyl oxalate
CID 175695280
tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 123217909
2-[6-(2-methylbutanoyloxymethyl)naphthalen-2-yl]acetic acid
CID 163469482
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;2-(5-hydroxynaphthalen-1-yl)ethyl 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl)methyl 2,2-dimethylbutanoate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-dimethylbutanoate
CID 165005117
benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
CID 123711022

Frequently Asked Questions

What is the IUPAC name of [6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate (CID 123142257) is [6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCc1ccc2cc(COC(=O)OC(C)C)ccc2c1.
What is the InChIKey of [6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate?
The InChIKey is WCQCKLROISKUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-6-22(4,5)20(23)25-13-16-7-9-19-12-17(8-10-18(19)11-16)14-26-21(24)27-15(2)3/h7-12,15H,6,13-14H2,1-5H3.
What are the key properties of [6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate?
[6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate has a molecular weight of 372.46 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(propan-2-yloxycarbonyloxymethyl)naphthalen-2-yl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 123142257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).