butan-2-yl 3-phenylpropanoate

C13H18O2 — CID 562005

IUPACbutan-2-yl 3-phenylpropanoate
SMILESCCC(C)OC(=O)CCc1ccccc1
InChIInChI=1S/C13H18O2/c1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyWSCMURDYEUVWJE-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.96
Rot. Bonds5

About butan-2-yl 3-phenylpropanoate

butan-2-yl 3-phenylpropanoate (PubChem CID 562005) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is butan-2-yl 3-phenylpropanoate.

Molecular Properties

Compound Namebutan-2-yl 3-phenylpropanoate
PubChem CID562005
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Namebutan-2-yl 3-phenylpropanoate
SMILESCCC(C)OC(=O)CCc1ccccc1
InChIInChI=1S/C13H18O2/c1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyWSCMURDYEUVWJE-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 65396929
dichloromethyl 3-phenylpropanoate
CID 174396202
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate
CID 102004019
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
propanoyl 3-phenylpropanoate
CID 19437711
tetradecan-4-yl 3-phenylpropanoate
CID 591386
propan-2-yl 3-phenylpropaneperoxoate
CID 150450649
[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate
CID 16751051

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-phenylpropanoate?
The IUPAC name of butan-2-yl 3-phenylpropanoate (CID 562005) is butan-2-yl 3-phenylpropanoate.
What is the SMILES notation for butan-2-yl 3-phenylpropanoate?
The canonical SMILES for butan-2-yl 3-phenylpropanoate is CCC(C)OC(=O)CCc1ccccc1.
What is the InChIKey of butan-2-yl 3-phenylpropanoate?
The InChIKey is WSCMURDYEUVWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of butan-2-yl 3-phenylpropanoate?
butan-2-yl 3-phenylpropanoate has a molecular weight of 206.29 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-phenylpropanoate is sourced from PubChem (CID 562005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).