benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate

C20H22O2 — CID 67918730

IUPACbenzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
SMILESCC(C)(C)c1ccc(/C=C/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H22O2/c1-20(2,3)18-12-9-16(10-13-18)11-14-19(21)22-15-17-7-5-4-6-8-17/h4-14H,15H2,1-3H3/b14-11+
InChIKeySOKWQVBHSWJOEL-SDNWHVSQSA-N
MW294.39 g/mol
LogP4.74
Rot. Bonds4

About benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate

benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate (PubChem CID 67918730) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
PubChem CID67918730
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Namebenzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
SMILESCC(C)(C)c1ccc(/C=C/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H22O2/c1-20(2,3)18-12-9-16(10-13-18)11-14-19(21)22-15-17-7-5-4-6-8-17/h4-14H,15H2,1-3H3/b14-11+
InChIKeySOKWQVBHSWJOEL-SDNWHVSQSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.74
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

benzyl 3-[4-(trichloromethyl)phenyl]prop-2-enoate
CID 141299715
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
benzyl 3-[3-(2-amino-2-methylpropyl)phenyl]prop-2-enoate
CID 69026130
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
benzyl (E)-but-2-enoate
CID 5356259
dibenzyl 2-(2-phenylethenyl)but-2-enedioate
CID 174770174
benzyl 3-phenylprop-2-enoate;2,5-dimethoxyoxolane
CID 70005636
benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate
CID 141278976
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate?
The IUPAC name of benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate (CID 67918730) is benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate?
The canonical SMILES for benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate is CC(C)(C)c1ccc(/C=C/C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate?
The InChIKey is SOKWQVBHSWJOEL-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H22O2/c1-20(2,3)18-12-9-16(10-13-18)11-14-19(21)22-15-17-7-5-4-6-8-17/h4-14H,15H2,1-3H3/b14-11+.
What are the key properties of benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate?
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate is sourced from PubChem (CID 67918730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).