ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate

C16H22O2 — CID 72737572

IUPACethyl (E)-4-(4-tert-butylphenyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22O2/c1-5-18-15(17)8-6-7-13-9-11-14(12-10-13)16(2,3)4/h6,8-12H,5,7H2,1-4H3/b8-6+
InChIKeyFVWGZBMASWEZCH-SOFGYWHQSA-N
MW246.35 g/mol
LogP3.65
Rot. Bonds4

About ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate

ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate (PubChem CID 72737572) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-tert-butylphenyl)but-2-enoate
PubChem CID72737572
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameethyl (E)-4-(4-tert-butylphenyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22O2/c1-5-18-15(17)8-6-7-13-9-11-14(12-10-13)16(2,3)4/h6,8-12H,5,7H2,1-4H3/b8-6+
InChIKeyFVWGZBMASWEZCH-SOFGYWHQSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.65
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

ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate
CID 134979599
ethyl (E)-4-(3-methoxy-4-methylphenyl)but-2-enoate
CID 125485267
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate
CID 22557635
ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
CID 11459248
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate (CID 72737572) is ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate is CCOC(=O)/C=C/Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate?
The InChIKey is FVWGZBMASWEZCH-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H22O2/c1-5-18-15(17)8-6-7-13-9-11-14(12-10-13)16(2,3)4/h6,8-12H,5,7H2,1-4H3/b8-6+.
What are the key properties of ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate?
ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate is sourced from PubChem (CID 72737572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).