2-methylpentan-2-yl (E)-3-phenylprop-2-enoate

C15H20O2 — CID 143882607

IUPAC2-methylpentan-2-yl (E)-3-phenylprop-2-enoate
SMILESCCCC(C)(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H20O2/c1-4-12-15(2,3)17-14(16)11-10-13-8-6-5-7-9-13/h5-11H,4,12H2,1-3H3/b11-10+
InChIKeyICGYGPVDWFHOJK-ZHACJKMWSA-N
MW232.32 g/mol
LogP3.82
Rot. Bonds5

About 2-methylpentan-2-yl (E)-3-phenylprop-2-enoate

2-methylpentan-2-yl (E)-3-phenylprop-2-enoate (PubChem CID 143882607) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-methylpentan-2-yl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-methylpentan-2-yl (E)-3-phenylprop-2-enoate
PubChem CID143882607
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name2-methylpentan-2-yl (E)-3-phenylprop-2-enoate
SMILESCCCC(C)(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H20O2/c1-4-12-15(2,3)17-14(16)11-10-13-8-6-5-7-9-13/h5-11H,4,12H2,1-3H3/b11-10+
InChIKeyICGYGPVDWFHOJK-ZHACJKMWSA-N
XLogP3.82
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 ≤ 53.82
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

2-[2-(3-phenylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 3-phenylprop-2-enoate
CID 139630857
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate
CID 68842163
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
2-piperidin-4-ylpropan-2-yl (E)-3-phenylprop-2-enoate
CID 155075699
(2-methoxy-2-oxo-1,1-diphenylethyl) 3-phenylprop-2-enoate
CID 75086298
tributylstannyl (E)-3-phenylprop-2-enoate
CID 16687405

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2-methylpentan-2-yl (E)-3-phenylprop-2-enoate (CID 143882607) is 2-methylpentan-2-yl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-methylpentan-2-yl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-methylpentan-2-yl (E)-3-phenylprop-2-enoate is CCCC(C)(C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-methylpentan-2-yl (E)-3-phenylprop-2-enoate?
The InChIKey is ICGYGPVDWFHOJK-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H20O2/c1-4-12-15(2,3)17-14(16)11-10-13-8-6-5-7-9-13/h5-11H,4,12H2,1-3H3/b11-10+.
What are the key properties of 2-methylpentan-2-yl (E)-3-phenylprop-2-enoate?
2-methylpentan-2-yl (E)-3-phenylprop-2-enoate has a molecular weight of 232.32 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 143882607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).