(3-ethylphenyl) 3-methylbutanoate

C13H18O2 — CID 91711230

IUPAC(3-ethylphenyl) 3-methylbutanoate
SMILESCCc1cccc(OC(=O)CC(C)C)c1
InChIInChI=1S/C13H18O2/c1-4-11-6-5-7-12(9-11)15-13(14)8-10(2)3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyDBUQPICDBLXPOV-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.20
Rot. Bonds4

About (3-ethylphenyl) 3-methylbutanoate

(3-ethylphenyl) 3-methylbutanoate (PubChem CID 91711230) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (3-ethylphenyl) 3-methylbutanoate.

Molecular Properties

Compound Name(3-ethylphenyl) 3-methylbutanoate
PubChem CID91711230
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(3-ethylphenyl) 3-methylbutanoate
SMILESCCc1cccc(OC(=O)CC(C)C)c1
InChIInChI=1S/C13H18O2/c1-4-11-6-5-7-12(9-11)15-13(14)8-10(2)3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyDBUQPICDBLXPOV-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.20
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

1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91711379
(3-ethylphenyl) nonanoate
CID 91711448
1-(3-ethylphenoxy)ethanol
CID 66709778
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
1-O-(2,2-dichloroethyl) 5-O-(3-ethylphenyl) pentanedioate
CID 91711661
[3-(3-methylbutylamino)phenyl] 3-methylbutanoate
CID 82531873
2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
CID 91719911
(3-ethylphenyl) 2-(3,3-dimethylbutanoylamino)acetate
CID 110670885
[3-(aminomethyl)phenyl] propanoate
CID 174426533
ethane;1-ethyl-3-(1-fluoroethoxy)benzene
CID 170603835
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
(3-ethylphenyl) 2-(furan-2-carbonylamino)acetate
CID 110670866

Frequently Asked Questions

What is the IUPAC name of (3-ethylphenyl) 3-methylbutanoate?
The IUPAC name of (3-ethylphenyl) 3-methylbutanoate (CID 91711230) is (3-ethylphenyl) 3-methylbutanoate.
What is the SMILES notation for (3-ethylphenyl) 3-methylbutanoate?
The canonical SMILES for (3-ethylphenyl) 3-methylbutanoate is CCc1cccc(OC(=O)CC(C)C)c1.
What is the InChIKey of (3-ethylphenyl) 3-methylbutanoate?
The InChIKey is DBUQPICDBLXPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-11-6-5-7-12(9-11)15-13(14)8-10(2)3/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of (3-ethylphenyl) 3-methylbutanoate?
(3-ethylphenyl) 3-methylbutanoate has a molecular weight of 206.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl) 3-methylbutanoate is sourced from PubChem (CID 91711230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).