3-methylbutyl 2-phenylacetate

C13H18O2 — CID 7600

IUPAC3-methylbutyl 2-phenylacetate
SMILESCC(C)CCOC(=O)Cc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyQWBQBUWZZBUFHN-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.82
Rot. Bonds5

About 3-methylbutyl 2-phenylacetate

3-methylbutyl 2-phenylacetate (PubChem CID 7600) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-methylbutyl 2-phenylacetate.

Molecular Properties

Compound Name3-methylbutyl 2-phenylacetate
PubChem CID7600
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name3-methylbutyl 2-phenylacetate
SMILESCC(C)CCOC(=O)Cc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyQWBQBUWZZBUFHN-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethoxybenzene;3-methylbutyl 2-phenylacetate
CID 174913465
3-(3-methylbutylamino)propyl 2-phenylacetate
CID 82531995
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
2-phenylethyl 4-methylpentanoate
CID 69256004
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
3-methylbutyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)acetate
CID 154418602
ethyl 2-phenylacetate
CID 7590
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
ethyl 2-phenylacetate;hydrate
CID 141257001
2-acetamidoethyl 2-phenylacetate
CID 139889118
2,6-dimethylheptan-2-yl 2-phenylacetate
CID 154628411
acetyloxymethyl 2-phenylacetate
CID 121486345

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-phenylacetate?
The IUPAC name of 3-methylbutyl 2-phenylacetate (CID 7600) is 3-methylbutyl 2-phenylacetate.
What is the SMILES notation for 3-methylbutyl 2-phenylacetate?
The canonical SMILES for 3-methylbutyl 2-phenylacetate is CC(C)CCOC(=O)Cc1ccccc1.
What is the InChIKey of 3-methylbutyl 2-phenylacetate?
The InChIKey is QWBQBUWZZBUFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 3-methylbutyl 2-phenylacetate?
3-methylbutyl 2-phenylacetate has a molecular weight of 206.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-phenylacetate is sourced from PubChem (CID 7600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).