2-[4-(3-methylbutoxy)phenyl]acetate

C13H17O3- — CID 6947053

IUPAC2-[4-(3-methylbutoxy)phenyl]acetate
SMILESCC(C)CCOc1ccc(CC(=O)[O-])cc1
InChIInChI=1S/C13H18O3/c1-10(2)7-8-16-12-5-3-11(4-6-12)9-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)/p-1
InChIKeyZLBCGSCMPBSKFG-UHFFFAOYSA-M
MW221.28 g/mol
LogP1.40
Rot. Bonds6

About 2-[4-(3-methylbutoxy)phenyl]acetate

2-[4-(3-methylbutoxy)phenyl]acetate (PubChem CID 6947053) has the molecular formula C13H17O3- and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[4-(3-methylbutoxy)phenyl]acetate.

Molecular Properties

Compound Name2-[4-(3-methylbutoxy)phenyl]acetate
PubChem CID6947053
Molecular FormulaC13H17O3-
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name2-[4-(3-methylbutoxy)phenyl]acetate
SMILESCC(C)CCOc1ccc(CC(=O)[O-])cc1
InChIInChI=1S/C13H18O3/c1-10(2)7-8-16-12-5-3-11(4-6-12)9-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)/p-1
InChIKeyZLBCGSCMPBSKFG-UHFFFAOYSA-M
XLogP1.40
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-pentoxyphenyl)acetate
CID 7009494
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
2-[[4-(3-methylbutoxy)benzoyl]amino]acetate
CID 6944071
2-(4-aminophenyl)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54795816
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate
CID 134353754
1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene
CID 169289853
2-[4-(3-methylbutoxy)phenyl]ethanamine
CID 16786544
N-ethyl-1-[4-(3-methylbutoxy)phenyl]propan-2-amine
CID 115494877
[4-[4-(3-methylbutoxy)phenyl]phenyl]methanamine
CID 43174546

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutoxy)phenyl]acetate?
The IUPAC name of 2-[4-(3-methylbutoxy)phenyl]acetate (CID 6947053) is 2-[4-(3-methylbutoxy)phenyl]acetate.
What is the SMILES notation for 2-[4-(3-methylbutoxy)phenyl]acetate?
The canonical SMILES for 2-[4-(3-methylbutoxy)phenyl]acetate is CC(C)CCOc1ccc(CC(=O)[O-])cc1.
What is the InChIKey of 2-[4-(3-methylbutoxy)phenyl]acetate?
The InChIKey is ZLBCGSCMPBSKFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O3/c1-10(2)7-8-16-12-5-3-11(4-6-12)9-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 2-[4-(3-methylbutoxy)phenyl]acetate?
2-[4-(3-methylbutoxy)phenyl]acetate has a molecular weight of 221.28 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutoxy)phenyl]acetate is sourced from PubChem (CID 6947053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).