(2-propanoyloxyphenyl) 2-methylbutanoate

C14H18O4 — CID 90024366

IUPAC(2-propanoyloxyphenyl) 2-methylbutanoate
SMILESCCC(=O)Oc1ccccc1OC(=O)C(C)CC
InChIInChI=1S/C14H18O4/c1-4-10(3)14(16)18-12-9-7-6-8-11(12)17-13(15)5-2/h6-10H,4-5H2,1-3H3
InChIKeyWOCZXHAMSPVDAI-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.95
Rot. Bonds5

About (2-propanoyloxyphenyl) 2-methylbutanoate

(2-propanoyloxyphenyl) 2-methylbutanoate (PubChem CID 90024366) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2-propanoyloxyphenyl) 2-methylbutanoate.

Molecular Properties

Compound Name(2-propanoyloxyphenyl) 2-methylbutanoate
PubChem CID90024366
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2-propanoyloxyphenyl) 2-methylbutanoate
SMILESCCC(=O)Oc1ccccc1OC(=O)C(C)CC
InChIInChI=1S/C14H18O4/c1-4-10(3)14(16)18-12-9-7-6-8-11(12)17-13(15)5-2/h6-10H,4-5H2,1-3H3
InChIKeyWOCZXHAMSPVDAI-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-propanoyloxyphenyl) 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
[2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 118108385
(10-bromoanthracen-9-yl) 2-methylbutanoate
CID 58341696
[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 159340943
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
[2-(propan-2-ylamino)phenyl] propanoate
CID 166978043
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209

Frequently Asked Questions

What is the IUPAC name of (2-propanoyloxyphenyl) 2-methylbutanoate?
The IUPAC name of (2-propanoyloxyphenyl) 2-methylbutanoate (CID 90024366) is (2-propanoyloxyphenyl) 2-methylbutanoate.
What is the SMILES notation for (2-propanoyloxyphenyl) 2-methylbutanoate?
The canonical SMILES for (2-propanoyloxyphenyl) 2-methylbutanoate is CCC(=O)Oc1ccccc1OC(=O)C(C)CC.
What is the InChIKey of (2-propanoyloxyphenyl) 2-methylbutanoate?
The InChIKey is WOCZXHAMSPVDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-10(3)14(16)18-12-9-7-6-8-11(12)17-13(15)5-2/h6-10H,4-5H2,1-3H3.
What are the key properties of (2-propanoyloxyphenyl) 2-methylbutanoate?
(2-propanoyloxyphenyl) 2-methylbutanoate has a molecular weight of 250.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propanoyloxyphenyl) 2-methylbutanoate is sourced from PubChem (CID 90024366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).