[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate

C20H24O3 — CID 122519114

IUPAC[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate
SMILESCOc1ccc(C(CC(C)C)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C20H24O3/c1-14(2)13-20(16-5-9-18(22-4)10-6-16)17-7-11-19(12-8-17)23-15(3)21/h5-12,14,20H,13H2,1-4H3
InChIKeyKWKIMRVNYOEVTE-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.80
Rot. Bonds6

About [4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate

[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate (PubChem CID 122519114) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate
PubChem CID122519114
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate
SMILESCOc1ccc(C(CC(C)C)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C20H24O3/c1-14(2)13-20(16-5-9-18(22-4)10-6-16)17-7-11-19(12-8-17)23-15(3)21/h5-12,14,20H,13H2,1-4H3
InChIKeyKWKIMRVNYOEVTE-UHFFFAOYSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.80
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-[1-(4-methoxyphenyl)-3-methylbutyl]phenol
CID 57159301
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
[4-[1-[4-[4-(4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]propyl]phenyl] acetate
CID 58676186
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-[1-(4-methoxyphenyl)decyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)docosyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)dodecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)hexadecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-2-methylundecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)nonadecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)nonyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)octadecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)tetradecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)undecyl]phenyl] acetate
CID 158158710
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
4,4-bis(4-methoxyphenyl)butan-2-amine
CID 12821400
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
CID 134966639

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate?
The IUPAC name of [4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate (CID 122519114) is [4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate?
The canonical SMILES for [4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate is COc1ccc(C(CC(C)C)c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate?
The InChIKey is KWKIMRVNYOEVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-14(2)13-20(16-5-9-18(22-4)10-6-16)17-7-11-19(12-8-17)23-15(3)21/h5-12,14,20H,13H2,1-4H3.
What are the key properties of [4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate?
[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate has a molecular weight of 312.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate is sourced from PubChem (CID 122519114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).