methane;1-phenylethyl butanoate

C13H20O2 — CID 175131064

IUPACmethane;1-phenylethyl butanoate
SMILESC.CCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C12H16O2.CH4/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11;/h4-6,8-10H,3,7H2,1-2H3;1H4
InChIKeyPWIVPMGCLVRVSK-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.73
Rot. Bonds4

About methane;1-phenylethyl butanoate

methane;1-phenylethyl butanoate (PubChem CID 175131064) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methane;1-phenylethyl butanoate.

Molecular Properties

Compound Namemethane;1-phenylethyl butanoate
PubChem CID175131064
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namemethane;1-phenylethyl butanoate
SMILESC.CCCC(=O)OC(C)c1ccccc1
InChIInChI=1S/C12H16O2.CH4/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11;/h4-6,8-10H,3,7H2,1-2H3;1H4
InChIKeyPWIVPMGCLVRVSK-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
ethanol;1-phenylethyl propanoate
CID 175279617
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
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
1-phenylethyl 4-phenylmethoxyoctanoate
CID 174608864
butanoyloxy(phenyl)methanesulfinic acid
CID 175283341

Frequently Asked Questions

What is the IUPAC name of methane;1-phenylethyl butanoate?
The IUPAC name of methane;1-phenylethyl butanoate (CID 175131064) is methane;1-phenylethyl butanoate.
What is the SMILES notation for methane;1-phenylethyl butanoate?
The canonical SMILES for methane;1-phenylethyl butanoate is C.CCCC(=O)OC(C)c1ccccc1.
What is the InChIKey of methane;1-phenylethyl butanoate?
The InChIKey is PWIVPMGCLVRVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.CH4/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11;/h4-6,8-10H,3,7H2,1-2H3;1H4.
What are the key properties of methane;1-phenylethyl butanoate?
methane;1-phenylethyl butanoate has a molecular weight of 208.30 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-phenylethyl butanoate is sourced from PubChem (CID 175131064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).