(4-methoxyphenyl) 4-methylpentanoate

C13H18O3 — CID 78780467

IUPAC(4-methoxyphenyl) 4-methylpentanoate
SMILESCOc1ccc(OC(=O)CCC(C)C)cc1
InChIInChI=1S/C13H18O3/c1-10(2)4-9-13(14)16-12-7-5-11(15-3)6-8-12/h5-8,10H,4,9H2,1-3H3
InChIKeyZCNLSBGOBLDVPY-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.04
Rot. Bonds5

About (4-methoxyphenyl) 4-methylpentanoate

(4-methoxyphenyl) 4-methylpentanoate (PubChem CID 78780467) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-methylpentanoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-methylpentanoate
PubChem CID78780467
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4-methoxyphenyl) 4-methylpentanoate
SMILESCOc1ccc(OC(=O)CCC(C)C)cc1
InChIInChI=1S/C13H18O3/c1-10(2)4-9-13(14)16-12-7-5-11(15-3)6-8-12/h5-8,10H,4,9H2,1-3H3
InChIKeyZCNLSBGOBLDVPY-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.04
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-methoxy-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032024
bis(4-methoxyphenyl) octanedioate
CID 89115465
bis(4-methoxyphenyl) propanedioate
CID 12000137
[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate
CID 70213206
(3,5-dihydroxyphenyl) 4-methylpentanoate
CID 175149817
(3-methylphenyl) 4-methylpentanoate
CID 78776851
(4-hexanoyloxyphenyl) 6-methylheptanoate
CID 90025283
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
(4-ethylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221076
CID 88814204
CID 88814204
(2-methylphenyl) 4-methylpentanoate
CID 78776879

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-methylpentanoate?
The IUPAC name of (4-methoxyphenyl) 4-methylpentanoate (CID 78780467) is (4-methoxyphenyl) 4-methylpentanoate.
What is the SMILES notation for (4-methoxyphenyl) 4-methylpentanoate?
The canonical SMILES for (4-methoxyphenyl) 4-methylpentanoate is COc1ccc(OC(=O)CCC(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-methylpentanoate?
The InChIKey is ZCNLSBGOBLDVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(2)4-9-13(14)16-12-7-5-11(15-3)6-8-12/h5-8,10H,4,9H2,1-3H3.
What are the key properties of (4-methoxyphenyl) 4-methylpentanoate?
(4-methoxyphenyl) 4-methylpentanoate has a molecular weight of 222.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-methylpentanoate is sourced from PubChem (CID 78780467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).