1-phenylethyl butanoate;1-phenylethyl propanoate

C23H30O4 — CID 174922545

IUPAC1-phenylethyl butanoate;1-phenylethyl propanoate
SMILESCCC(=O)OC(C)c1ccccc1.CCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C12H16O2.C11H14O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11;1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-6,8-10H,3,7H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyXLWNEQAHMPMTPJ-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.79
Rot. Bonds7

About 1-phenylethyl butanoate;1-phenylethyl propanoate

1-phenylethyl butanoate;1-phenylethyl propanoate (PubChem CID 174922545) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-phenylethyl butanoate;1-phenylethyl propanoate.

Molecular Properties

Compound Name1-phenylethyl butanoate;1-phenylethyl propanoate
PubChem CID174922545
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name1-phenylethyl butanoate;1-phenylethyl propanoate
SMILESCCC(=O)OC(C)c1ccccc1.CCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C12H16O2.C11H14O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11;1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-6,8-10H,3,7H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyXLWNEQAHMPMTPJ-UHFFFAOYSA-N
XLogP5.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;1-phenylethyl butanoate
CID 175131064
ethanol;1-phenylethyl propanoate
CID 175279617
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
CID 91703850
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
1-phenylethyl 4-(propan-2-ylamino)butanoate
CID 61278056
1-phenylethyl 3-anilinopropanoate
CID 61277472
(1-phenyl-1-propoxypropan-2-yl) propanoate
CID 155148718
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
1-phenylethyl 4-phenylmethoxyoctanoate
CID 174608864

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl butanoate;1-phenylethyl propanoate?
The IUPAC name of 1-phenylethyl butanoate;1-phenylethyl propanoate (CID 174922545) is 1-phenylethyl butanoate;1-phenylethyl propanoate.
What is the SMILES notation for 1-phenylethyl butanoate;1-phenylethyl propanoate?
The canonical SMILES for 1-phenylethyl butanoate;1-phenylethyl propanoate is CCC(=O)OC(C)c1ccccc1.CCCC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl butanoate;1-phenylethyl propanoate?
The InChIKey is XLWNEQAHMPMTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C11H14O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11;1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-6,8-10H,3,7H2,1-2H3;4-9H,3H2,1-2H3.
What are the key properties of 1-phenylethyl butanoate;1-phenylethyl propanoate?
1-phenylethyl butanoate;1-phenylethyl propanoate has a molecular weight of 370.49 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl butanoate;1-phenylethyl propanoate is sourced from PubChem (CID 174922545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).