tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate

C17H22O4 — CID 101050979

IUPACtert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate
SMILESCC(C)(C)OC(=O)/C(=C\c1ccccc1)C(=O)CCCO
InChIInChI=1S/C17H22O4/c1-17(2,3)21-16(20)14(15(19)10-7-11-18)12-13-8-5-4-6-9-13/h4-6,8-9,12,18H,7,10-11H2,1-3H3/b14-12-
InChIKeyVMYXTQJFYFXYKT-OWBHPGMISA-N
MW290.36 g/mol
LogP2.75
Rot. Bonds6

About tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate

tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate (PubChem CID 101050979) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate
PubChem CID101050979
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nametert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate
SMILESCC(C)(C)OC(=O)/C(=C\c1ccccc1)C(=O)CCCO
InChIInChI=1S/C17H22O4/c1-17(2,3)21-16(20)14(15(19)10-7-11-18)12-13-8-5-4-6-9-13/h4-6,8-9,12,18H,7,10-11H2,1-3H3/b14-12-
InChIKeyVMYXTQJFYFXYKT-OWBHPGMISA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 150110674
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CID 89047288
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
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CID 170189050
tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate
CID 72568896
methyl (4Z)-4-benzylidene-7-hydroxyheptanoate
CID 134916641
4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride
CID 54611069
2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid
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CID 71223833
CID 71223833
(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate
CID 19864050
tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
CID 71605230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate?
The IUPAC name of tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate (CID 101050979) is tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate.
What is the SMILES notation for tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate?
The canonical SMILES for tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate is CC(C)(C)OC(=O)/C(=C\c1ccccc1)C(=O)CCCO.
What is the InChIKey of tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate?
The InChIKey is VMYXTQJFYFXYKT-OWBHPGMISA-N. The full InChI is InChI=1S/C17H22O4/c1-17(2,3)21-16(20)14(15(19)10-7-11-18)12-13-8-5-4-6-9-13/h4-6,8-9,12,18H,7,10-11H2,1-3H3/b14-12-.
What are the key properties of tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate?
tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate has a molecular weight of 290.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate is sourced from PubChem (CID 101050979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).