zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)

C18H26O4Zn — CID 158496796

IUPACzinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
SMILESCCCCCCCCOC(=O)C(=Cc1ccccc1)OC.[O-2].[Zn+2]
InChIInChI=1S/C18H26O3.O.Zn/c1-3-4-5-6-7-11-14-21-18(19)17(20-2)15-16-12-9-8-10-13-16;;/h8-10,12-13,15H,3-7,11,14H2,1-2H3;;/q;-2;+2
InChIKeyHJJVFYZBRCRWNI-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.46
Rot. Bonds10

About zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)

zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-) (PubChem CID 158496796) has the molecular formula C18H26O4Zn and a molecular weight of 371.79 g/mol. Its IUPAC name is zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-).

Molecular Properties

Compound Namezinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
PubChem CID158496796
Molecular FormulaC18H26O4Zn
Molecular Weight371.79 g/mol
Exact Mass370.11
IUPAC Namezinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
SMILESCCCCCCCCOC(=O)C(=Cc1ccccc1)OC.[O-2].[Zn+2]
InChIInChI=1S/C18H26O3.O.Zn/c1-3-4-5-6-7-11-14-21-18(19)17(20-2)15-16-12-9-8-10-13-16;;/h8-10,12-13,15H,3-7,11,14H2,1-2H3;;/q;-2;+2
InChIKeyHJJVFYZBRCRWNI-UHFFFAOYSA-N
XLogP4.46
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
2-methoxyethyl 2-methoxy-3-phenylprop-2-enoate
CID 150649669
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415
3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol
CID 87853239
methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
CID 140781645
2-methoxy-N-octyl-3-phenylprop-2-enamide
CID 69178102
potassium;hexadecyl dihydrogen phosphate;2-methoxy-3-phenylprop-2-enoate
CID 67283735
ethyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
CID 141374612
4-amino-3,5-dimethyl-2-octylbenzoic acid;octyl 2-hydroxybenzoate;octyl 2-methoxy-3-phenylprop-2-enoate
CID 174417760

Frequently Asked Questions

What is the IUPAC name of zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)?
The IUPAC name of zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-) (CID 158496796) is zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-).
What is the SMILES notation for zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)?
The canonical SMILES for zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-) is CCCCCCCCOC(=O)C(=Cc1ccccc1)OC.[O-2].[Zn+2].
What is the InChIKey of zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)?
The InChIKey is HJJVFYZBRCRWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.O.Zn/c1-3-4-5-6-7-11-14-21-18(19)17(20-2)15-16-12-9-8-10-13-16;;/h8-10,12-13,15H,3-7,11,14H2,1-2H3;;/q;-2;+2.
What are the key properties of zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)?
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-) has a molecular weight of 371.79 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-) is sourced from PubChem (CID 158496796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).