butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate

C17H24O3 — CID 146162669

IUPACbutyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1CC(C)(C)O
InChIInChI=1S/C17H24O3/c1-4-5-12-20-16(18)11-10-14-8-6-7-9-15(14)13-17(2,3)19/h6-11,19H,4-5,12-13H2,1-3H3/b11-10+
InChIKeySCHZPKUECGIVMB-ZHACJKMWSA-N
MW276.38 g/mol
LogP3.36
Rot. Bonds7

About butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate

butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate (PubChem CID 146162669) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate
PubChem CID146162669
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namebutyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1CC(C)(C)O
InChIInChI=1S/C17H24O3/c1-4-5-12-20-16(18)11-10-14-8-6-7-9-15(14)13-17(2,3)19/h6-11,19H,4-5,12-13H2,1-3H3/b11-10+
InChIKeySCHZPKUECGIVMB-ZHACJKMWSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate (CID 146162669) is butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccccc1CC(C)(C)O.
What is the InChIKey of butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate?
The InChIKey is SCHZPKUECGIVMB-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-5-12-20-16(18)11-10-14-8-6-7-9-15(14)13-17(2,3)19/h6-11,19H,4-5,12-13H2,1-3H3/b11-10+.
What are the key properties of butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate?
butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate has a molecular weight of 276.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-(2-hydroxy-2-methylpropyl)phenyl]prop-2-enoate is sourced from PubChem (CID 146162669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).