(2-ethylphenyl) 2,2-dimethylbutanoate

C14H20O2 — CID 174752063

IUPAC(2-ethylphenyl) 2,2-dimethylbutanoate
SMILESCCc1ccccc1OC(=O)C(C)(C)CC
InChIInChI=1S/C14H20O2/c1-5-11-9-7-8-10-12(11)16-13(15)14(3,4)6-2/h7-10H,5-6H2,1-4H3
InChIKeyLQTSAHTUGIBVAL-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.59
Rot. Bonds4

About (2-ethylphenyl) 2,2-dimethylbutanoate

(2-ethylphenyl) 2,2-dimethylbutanoate (PubChem CID 174752063) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (2-ethylphenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-ethylphenyl) 2,2-dimethylbutanoate
PubChem CID174752063
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(2-ethylphenyl) 2,2-dimethylbutanoate
SMILESCCc1ccccc1OC(=O)C(C)(C)CC
InChIInChI=1S/C14H20O2/c1-5-11-9-7-8-10-12(11)16-13(15)14(3,4)6-2/h7-10H,5-6H2,1-4H3
InChIKeyLQTSAHTUGIBVAL-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
(9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate
CID 118679871
[4-(3-methylpentan-3-yloxy)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 89379419
(2-ethylphenyl) methyl carbonate
CID 67179071
[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
CID 13066161
(2-ethylphenyl) 2-tert-butylsulfanylacetate
CID 78782017
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
(7-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 57120356
1-ethyl-2-(2-methylbutan-2-yloxy)benzene
CID 13132255
carboxy (2-ethylphenyl) carbonate
CID 150563443
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl) 2,2-dimethylbutanoate?
The IUPAC name of (2-ethylphenyl) 2,2-dimethylbutanoate (CID 174752063) is (2-ethylphenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-ethylphenyl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-ethylphenyl) 2,2-dimethylbutanoate is CCc1ccccc1OC(=O)C(C)(C)CC.
What is the InChIKey of (2-ethylphenyl) 2,2-dimethylbutanoate?
The InChIKey is LQTSAHTUGIBVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-11-9-7-8-10-12(11)16-13(15)14(3,4)6-2/h7-10H,5-6H2,1-4H3.
What are the key properties of (2-ethylphenyl) 2,2-dimethylbutanoate?
(2-ethylphenyl) 2,2-dimethylbutanoate has a molecular weight of 220.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 174752063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).