[4-(2-methylbutoxy)phenyl] propanoate

C14H20O3 — CID 174669628

IUPAC[4-(2-methylbutoxy)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(OCC(C)CC)cc1
InChIInChI=1S/C14H20O3/c1-4-11(3)10-16-12-6-8-13(9-7-12)17-14(15)5-2/h6-9,11H,4-5,10H2,1-3H3
InChIKeyJNRGKBDYEDFITR-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.43
Rot. Bonds6

About [4-(2-methylbutoxy)phenyl] propanoate

[4-(2-methylbutoxy)phenyl] propanoate (PubChem CID 174669628) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [4-(2-methylbutoxy)phenyl] propanoate.

Molecular Properties

Compound Name[4-(2-methylbutoxy)phenyl] propanoate
PubChem CID174669628
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[4-(2-methylbutoxy)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(OCC(C)CC)cc1
InChIInChI=1S/C14H20O3/c1-4-11(3)10-16-12-6-8-13(9-7-12)17-14(15)5-2/h6-9,11H,4-5,10H2,1-3H3
InChIKeyJNRGKBDYEDFITR-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'}

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Related Compounds

4-[(2S)-2-methylbutoxy]phenol
CID 1490310
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
[4-[(3R,4R)-4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate
CID 7005058
[4-(2-methylbutoxy)phenyl]boronic acid
CID 62104576
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one
CID 170386830
[4-(2-methylbutoxy)phenyl]methanamine
CID 62105657
(4-cyanophenyl) propanoate
CID 643285
phenyl propanoate
CID 161258381
[4-(2-aminopropyl)phenyl] propanoate
CID 67868475
ethane;1-[(2R)-2-methylbutoxy]-4-methylsulfinylbenzene
CID 143417724

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutoxy)phenyl] propanoate?
The IUPAC name of [4-(2-methylbutoxy)phenyl] propanoate (CID 174669628) is [4-(2-methylbutoxy)phenyl] propanoate.
What is the SMILES notation for [4-(2-methylbutoxy)phenyl] propanoate?
The canonical SMILES for [4-(2-methylbutoxy)phenyl] propanoate is CCC(=O)Oc1ccc(OCC(C)CC)cc1.
What is the InChIKey of [4-(2-methylbutoxy)phenyl] propanoate?
The InChIKey is JNRGKBDYEDFITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-11(3)10-16-12-6-8-13(9-7-12)17-14(15)5-2/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of [4-(2-methylbutoxy)phenyl] propanoate?
[4-(2-methylbutoxy)phenyl] propanoate 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-(2-methylbutoxy)phenyl] propanoate is sourced from PubChem (CID 174669628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).