(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium

C14H16O5Y — CID 58284179

IUPAC(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
SMILESCOc1cc(/C=C/C(=O)O)ccc1OC(=O)C(C)C.[Y]
InChIInChI=1S/C14H16O5.Y/c1-9(2)14(17)19-11-6-4-10(5-7-13(15)16)8-12(11)18-3;/h4-9H,1-3H3,(H,15,16);/b7-5+;
InChIKeyNGNCSFSMCCALEM-GZOLSCHFSA-N
MW353.18 g/mol
LogP2.35
Rot. Bonds5

About (E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium

(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium (PubChem CID 58284179) has the molecular formula C14H16O5Y and a molecular weight of 353.18 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
PubChem CID58284179
Molecular FormulaC14H16O5Y
Molecular Weight353.18 g/mol
Exact Mass353.01
IUPAC Name(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
SMILESCOc1cc(/C=C/C(=O)O)ccc1OC(=O)C(C)C.[Y]
InChIInChI=1S/C14H16O5.Y/c1-9(2)14(17)19-11-6-4-10(5-7-13(15)16)8-12(11)18-3;/h4-9H,1-3H3,(H,15,16);/b7-5+;
InChIKeyNGNCSFSMCCALEM-GZOLSCHFSA-N
XLogP2.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-[4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoic acid
CID 67544922
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
CID 164520806
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
CID 159608553

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium?
The IUPAC name of (E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium (CID 58284179) is (E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium.
What is the SMILES notation for (E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium?
The canonical SMILES for (E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium is COc1cc(/C=C/C(=O)O)ccc1OC(=O)C(C)C.[Y].
What is the InChIKey of (E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium?
The InChIKey is NGNCSFSMCCALEM-GZOLSCHFSA-N. The full InChI is InChI=1S/C14H16O5.Y/c1-9(2)14(17)19-11-6-4-10(5-7-13(15)16)8-12(11)18-3;/h4-9H,1-3H3,(H,15,16);/b7-5+;.
What are the key properties of (E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium?
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium has a molecular weight of 353.18 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium is sourced from PubChem (CID 58284179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).