(4-methoxyphenyl) 2-methylhexanoate

C14H20O3 — CID 174280566

IUPAC(4-methoxyphenyl) 2-methylhexanoate
SMILESCCCCC(C)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C14H20O3/c1-4-5-6-11(2)14(15)17-13-9-7-12(16-3)8-10-13/h7-11H,4-6H2,1-3H3
InChIKeyQLGYILKHWBJEDL-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.43
Rot. Bonds6

About (4-methoxyphenyl) 2-methylhexanoate

(4-methoxyphenyl) 2-methylhexanoate (PubChem CID 174280566) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-methylhexanoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-methylhexanoate
PubChem CID174280566
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4-methoxyphenyl) 2-methylhexanoate
SMILESCCCCC(C)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C14H20O3/c1-4-5-6-11(2)14(15)17-13-9-7-12(16-3)8-10-13/h7-11H,4-6H2,1-3H3
InChIKeyQLGYILKHWBJEDL-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl) 2-methylhexanoate 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

(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
CID 177246707
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
[2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate
CID 157251486
bis[3-(4-methoxyphenoxy)-2-methyl-3-oxopropyl] (E)-but-2-enedioate
CID 142671274
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
bis(4-butoxyphenyl) 2-methylbutanedioate
CID 139759305
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid
CID 120614449

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-methylhexanoate?
The IUPAC name of (4-methoxyphenyl) 2-methylhexanoate (CID 174280566) is (4-methoxyphenyl) 2-methylhexanoate.
What is the SMILES notation for (4-methoxyphenyl) 2-methylhexanoate?
The canonical SMILES for (4-methoxyphenyl) 2-methylhexanoate is CCCCC(C)C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-methylhexanoate?
The InChIKey is QLGYILKHWBJEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-6-11(2)14(15)17-13-9-7-12(16-3)8-10-13/h7-11H,4-6H2,1-3H3.
What are the key properties of (4-methoxyphenyl) 2-methylhexanoate?
(4-methoxyphenyl) 2-methylhexanoate has a molecular weight of 236.31 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-methylhexanoate is sourced from PubChem (CID 174280566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).