ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid

C23H32O4 — CID 145463052

IUPACethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid
SMILESC=C.C=CCC#CCCC(C)OC(C)(C)O.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C12H20O2.C9H8O2.C2H4/c1-5-6-7-8-9-10-11(2)14-12(3,4)13;10-9(11)7-6-8-4-2-1-3-5-8;1-2/h5,11,13H,1,6,9-10H2,2-4H3;1-7H,(H,10,11);1-2H2/b;7-6+;
InChIKeyFBOLODPQCOZCJB-FPCGKXSPSA-N
MW372.51 g/mol
LogP5.07
Rot. Bonds7

About ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid

ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid (PubChem CID 145463052) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Nameethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid
PubChem CID145463052
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Nameethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid
SMILESC=C.C=CCC#CCCC(C)OC(C)(C)O.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C12H20O2.C9H8O2.C2H4/c1-5-6-7-8-9-10-11(2)14-12(3,4)13;10-9(11)7-6-8-4-2-1-3-5-8;1-2/h5,11,13H,1,6,9-10H2,2-4H3;1-7H,(H,10,11);1-2H2/b;7-6+;
InChIKeyFBOLODPQCOZCJB-FPCGKXSPSA-N
XLogP5.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid?
The IUPAC name of ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid (CID 145463052) is ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid.
What is the SMILES notation for ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid?
The canonical SMILES for ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid is C=C.C=CCC#CCCC(C)OC(C)(C)O.O=C(O)/C=C/c1ccccc1.
What is the InChIKey of ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid?
The InChIKey is FBOLODPQCOZCJB-FPCGKXSPSA-N. The full InChI is InChI=1S/C12H20O2.C9H8O2.C2H4/c1-5-6-7-8-9-10-11(2)14-12(3,4)13;10-9(11)7-6-8-4-2-1-3-5-8;1-2/h5,11,13H,1,6,9-10H2,2-4H3;1-7H,(H,10,11);1-2H2/b;7-6+;.
What are the key properties of ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid?
ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid has a molecular weight of 372.51 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-non-8-en-5-yn-2-yloxypropan-2-ol;(E)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 145463052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).