1-phenylethyl 3-methyl-2-methylidenepentanoate

C15H20O2 — CID 118040236

IUPAC1-phenylethyl 3-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC(C)c1ccccc1)C(C)CC
InChIInChI=1S/C15H20O2/c1-5-11(2)12(3)15(16)17-13(4)14-9-7-6-8-10-14/h6-11,13H,3,5H2,1-2,4H3
InChIKeyXEMVDIBUZPQNNP-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.89
Rot. Bonds5

About 1-phenylethyl 3-methyl-2-methylidenepentanoate

1-phenylethyl 3-methyl-2-methylidenepentanoate (PubChem CID 118040236) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-phenylethyl 3-methyl-2-methylidenepentanoate.

Molecular Properties

Compound Name1-phenylethyl 3-methyl-2-methylidenepentanoate
PubChem CID118040236
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name1-phenylethyl 3-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC(C)c1ccccc1)C(C)CC
InChIInChI=1S/C15H20O2/c1-5-11(2)12(3)15(16)17-13(4)14-9-7-6-8-10-14/h6-11,13H,3,5H2,1-2,4H3
InChIKeyXEMVDIBUZPQNNP-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
butan-2-yl 2-methylidene-3-phenylpentanoate
CID 174904170
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
ethanol;1-phenylethyl propanoate
CID 175279617
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
methane;1-phenylethyl butanoate
CID 175131064
bis[(1S)-1-phenylethyl] 2-diazopropanedioate
CID 100934348
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
1-phenylethyl prop-2-enoate
CID 175321764
benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate
CID 122219133

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-methyl-2-methylidenepentanoate?
The IUPAC name of 1-phenylethyl 3-methyl-2-methylidenepentanoate (CID 118040236) is 1-phenylethyl 3-methyl-2-methylidenepentanoate.
What is the SMILES notation for 1-phenylethyl 3-methyl-2-methylidenepentanoate?
The canonical SMILES for 1-phenylethyl 3-methyl-2-methylidenepentanoate is C=C(C(=O)OC(C)c1ccccc1)C(C)CC.
What is the InChIKey of 1-phenylethyl 3-methyl-2-methylidenepentanoate?
The InChIKey is XEMVDIBUZPQNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-5-11(2)12(3)15(16)17-13(4)14-9-7-6-8-10-14/h6-11,13H,3,5H2,1-2,4H3.
What are the key properties of 1-phenylethyl 3-methyl-2-methylidenepentanoate?
1-phenylethyl 3-methyl-2-methylidenepentanoate has a molecular weight of 232.32 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-methyl-2-methylidenepentanoate is sourced from PubChem (CID 118040236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).