ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate

C21H28O3 — CID 118039954

IUPACethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate
SMILESCC.CCOc1ccccc1OC(=O)c1ccccc1C(C)CC
InChIInChI=1S/C19H22O3.C2H6/c1-4-14(3)15-10-6-7-11-16(15)19(20)22-18-13-9-8-12-17(18)21-5-2;1-2/h6-14H,4-5H2,1-3H3;1-2H3
InChIKeyZABLFMKMHSMGEE-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.84
Rot. Bonds6

About ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate

ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate (PubChem CID 118039954) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate.

Molecular Properties

Compound Nameethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate
PubChem CID118039954
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Nameethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate
SMILESCC.CCOc1ccccc1OC(=O)c1ccccc1C(C)CC
InChIInChI=1S/C19H22O3.C2H6/c1-4-14(3)15-10-6-7-11-16(15)19(20)22-18-13-9-8-12-17(18)21-5-2;1-2/h6-14H,4-5H2,1-3H3;1-2H3
InChIKeyZABLFMKMHSMGEE-UHFFFAOYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.84
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

(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
(2-ethoxy-4-ethylphenyl) 2-ethoxybenzoate
CID 176892639
(2-ethoxyphenyl) 4-propan-2-ylbenzoate
CID 1406532
1-(2-ethoxyphenyl)-2-methylpropan-1-one
CID 62800406
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606945
(2-ethoxyphenyl) 4-ethoxybenzoate
CID 176892652
2-ethoxybenzenecarboperoxoic acid
CID 22314606
2-(2-butan-2-ylphenoxy)-1-(2-chlorophenyl)ethanone
CID 43413875
2-amino-1-(2-ethoxyphenyl)butan-1-one
CID 116583912
(2-butan-2-ylphenyl) N-methylcarbamate
CID 19588
ethyl 4-(2-butan-2-ylphenoxy)-3-oxobutanoate
CID 60644082
(2-ethoxy-4-formylphenyl) 2-ethoxybenzoate
CID 23011379

Frequently Asked Questions

What is the IUPAC name of ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate?
The IUPAC name of ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate (CID 118039954) is ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate.
What is the SMILES notation for ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate?
The canonical SMILES for ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate is CC.CCOc1ccccc1OC(=O)c1ccccc1C(C)CC.
What is the InChIKey of ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate?
The InChIKey is ZABLFMKMHSMGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3.C2H6/c1-4-14(3)15-10-6-7-11-16(15)19(20)22-18-13-9-8-12-17(18)21-5-2;1-2/h6-14H,4-5H2,1-3H3;1-2H3.
What are the key properties of ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate?
ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate has a molecular weight of 328.45 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate is sourced from PubChem (CID 118039954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).