(1-tert-butyl-6-methoxynaphthalen-2-yl) acetate

C17H20O3 — CID 172766111

IUPAC(1-tert-butyl-6-methoxynaphthalen-2-yl) acetate
SMILESCOc1ccc2c(C(C)(C)C)c(OC(C)=O)ccc2c1
InChIInChI=1S/C17H20O3/c1-11(18)20-15-9-6-12-10-13(19-5)7-8-14(12)16(15)17(2,3)4/h6-10H,1-5H3
InChIKeyMIIXHDDHRRGUDR-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.07
Rot. Bonds2

About (1-tert-butyl-6-methoxynaphthalen-2-yl) acetate

(1-tert-butyl-6-methoxynaphthalen-2-yl) acetate (PubChem CID 172766111) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (1-tert-butyl-6-methoxynaphthalen-2-yl) acetate.

Molecular Properties

Compound Name(1-tert-butyl-6-methoxynaphthalen-2-yl) acetate
PubChem CID172766111
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(1-tert-butyl-6-methoxynaphthalen-2-yl) acetate
SMILESCOc1ccc2c(C(C)(C)C)c(OC(C)=O)ccc2c1
InChIInChI=1S/C17H20O3/c1-11(18)20-15-9-6-12-10-13(19-5)7-8-14(12)16(15)17(2,3)4/h6-10H,1-5H3
InChIKeyMIIXHDDHRRGUDR-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-methoxynaphthalen-1-yl) acetate
CID 11424471
(6-acetyloxy-5-methoxynaphthalen-2-yl) acetate
CID 19871375
[4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-methoxynaphthalen-2-yl]ethenyl]phenyl] acetate
CID 10576619
2,6-dimethoxy-1-methylnaphthalene
CID 68950467
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate
CID 140675740
ethyl 4-acetyloxy-7-methoxynaphthalene-2-carboxylate
CID 14971234
1-(2-hydroxy-6-methoxynaphthalen-1-yl)ethanone
CID 13085663
[7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate
CID 68836301
bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-6-methoxynaphthalen-2-yl) acetate?
The IUPAC name of (1-tert-butyl-6-methoxynaphthalen-2-yl) acetate (CID 172766111) is (1-tert-butyl-6-methoxynaphthalen-2-yl) acetate.
What is the SMILES notation for (1-tert-butyl-6-methoxynaphthalen-2-yl) acetate?
The canonical SMILES for (1-tert-butyl-6-methoxynaphthalen-2-yl) acetate is COc1ccc2c(C(C)(C)C)c(OC(C)=O)ccc2c1.
What is the InChIKey of (1-tert-butyl-6-methoxynaphthalen-2-yl) acetate?
The InChIKey is MIIXHDDHRRGUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-11(18)20-15-9-6-12-10-13(19-5)7-8-14(12)16(15)17(2,3)4/h6-10H,1-5H3.
What are the key properties of (1-tert-butyl-6-methoxynaphthalen-2-yl) acetate?
(1-tert-butyl-6-methoxynaphthalen-2-yl) acetate has a molecular weight of 272.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-6-methoxynaphthalen-2-yl) acetate is sourced from PubChem (CID 172766111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).