2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one

C28H37NO5 — CID 158795058

IUPAC2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one
SMILESC/C=C(/CCC(=O)CC)c1ccccc1.C/C=C(/CO)c1ccccc1.CC(=O)NCC(=O)O
InChIInChI=1S/C14H18O.C10H12O.C4H7NO3/c1-3-12(10-11-14(15)4-2)13-8-6-5-7-9-13;1-2-9(8-11)10-6-4-3-5-7-10;1-3(6)5-2-4(7)8/h3,5-9H,4,10-11H2,1-2H3;2-7,11H,8H2,1H3;2H2,1H3,(H,5,6)(H,7,8)/b12-3-;9-2-;
InChIKeyISTLNEAJHGDMON-CKDSRIABSA-N
MW467.61 g/mol
LogP5.14
Rot. Bonds9

About 2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one

2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one (PubChem CID 158795058) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one.

Molecular Properties

Compound Name2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one
PubChem CID158795058
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one
SMILESC/C=C(/CCC(=O)CC)c1ccccc1.C/C=C(/CO)c1ccccc1.CC(=O)NCC(=O)O
InChIInChI=1S/C14H18O.C10H12O.C4H7NO3/c1-3-12(10-11-14(15)4-2)13-8-6-5-7-9-13;1-2-9(8-11)10-6-4-3-5-7-10;1-3(6)5-2-4(7)8/h3,5-9H,4,10-11H2,1-2H3;2-7,11H,8H2,1H3;2H2,1H3,(H,5,6)(H,7,8)/b12-3-;9-2-;
InChIKeyISTLNEAJHGDMON-CKDSRIABSA-N
XLogP5.14
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one?
The IUPAC name of 2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one (CID 158795058) is 2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one.
What is the SMILES notation for 2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one?
The canonical SMILES for 2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one is C/C=C(/CCC(=O)CC)c1ccccc1.C/C=C(/CO)c1ccccc1.CC(=O)NCC(=O)O.
What is the InChIKey of 2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one?
The InChIKey is ISTLNEAJHGDMON-CKDSRIABSA-N. The full InChI is InChI=1S/C14H18O.C10H12O.C4H7NO3/c1-3-12(10-11-14(15)4-2)13-8-6-5-7-9-13;1-2-9(8-11)10-6-4-3-5-7-10;1-3(6)5-2-4(7)8/h3,5-9H,4,10-11H2,1-2H3;2-7,11H,8H2,1H3;2H2,1H3,(H,5,6)(H,7,8)/b12-3-;9-2-;.
What are the key properties of 2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one?
2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one has a molecular weight of 467.61 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoacetic acid;(E)-2-phenylbut-2-en-1-ol;(Z)-6-phenyloct-6-en-3-one is sourced from PubChem (CID 158795058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).