ethyl (2S)-2-acetyl-2-benzylpent-4-enoate

C16H20O3 — CID 134961684

IUPACethyl (2S)-2-acetyl-2-benzylpent-4-enoate
SMILESC=CC[C@](Cc1ccccc1)(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H20O3/c1-4-11-16(13(3)17,15(18)19-5-2)12-14-9-7-6-8-10-14/h4,6-10H,1,5,11-12H2,2-3H3/t16-/m0/s1
InChIKeyRVCKIHNRJPJJLT-INIZCTEOSA-N
MW260.33 g/mol
LogP2.94
Rot. Bonds7

About ethyl (2S)-2-acetyl-2-benzylpent-4-enoate

ethyl (2S)-2-acetyl-2-benzylpent-4-enoate (PubChem CID 134961684) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl (2S)-2-acetyl-2-benzylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetyl-2-benzylpent-4-enoate
PubChem CID134961684
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethyl (2S)-2-acetyl-2-benzylpent-4-enoate
SMILESC=CC[C@](Cc1ccccc1)(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H20O3/c1-4-11-16(13(3)17,15(18)19-5-2)12-14-9-7-6-8-10-14/h4,6-10H,1,5,11-12H2,2-3H3/t16-/m0/s1
InChIKeyRVCKIHNRJPJJLT-INIZCTEOSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
ethyl (2S)-2-acetyl-2-(thiophen-2-ylmethyl)pent-4-enoate
CID 125488946
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
3,3-dibenzyl-4-ethoxypent-4-en-2-one
CID 12735122
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol
CID 157138107
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
CID 177430433
ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate
CID 159519000

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetyl-2-benzylpent-4-enoate?
The IUPAC name of ethyl (2S)-2-acetyl-2-benzylpent-4-enoate (CID 134961684) is ethyl (2S)-2-acetyl-2-benzylpent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-acetyl-2-benzylpent-4-enoate?
The canonical SMILES for ethyl (2S)-2-acetyl-2-benzylpent-4-enoate is C=CC[C@](Cc1ccccc1)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-acetyl-2-benzylpent-4-enoate?
The InChIKey is RVCKIHNRJPJJLT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-11-16(13(3)17,15(18)19-5-2)12-14-9-7-6-8-10-14/h4,6-10H,1,5,11-12H2,2-3H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-acetyl-2-benzylpent-4-enoate?
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate has a molecular weight of 260.33 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetyl-2-benzylpent-4-enoate is sourced from PubChem (CID 134961684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).