methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate

C14H16O5 — CID 82553044

IUPACmethyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(OC(C)C)ccc1O
InChIInChI=1S/C14H16O5/c1-9(2)19-10-4-5-12(15)11(8-10)13(16)6-7-14(17)18-3/h4-9,15H,1-3H3/b7-6+
InChIKeyNDGPZGYQRJWMDF-VOTSOKGWSA-N
MW264.28 g/mol
LogP2.09
Rot. Bonds5

About methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate

methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate (PubChem CID 82553044) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate
PubChem CID82553044
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(OC(C)C)ccc1O
InChIInChI=1S/C14H16O5/c1-9(2)19-10-4-5-12(15)11(8-10)13(16)6-7-14(17)18-3/h4-9,15H,1-3H3/b7-6+
InChIKeyNDGPZGYQRJWMDF-VOTSOKGWSA-N
XLogP2.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
CID 82550154
methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate
CID 82551461
4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54521198
propan-2-yl 2-hydroxy-5-propan-2-yloxybenzoate
CID 82553050
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
propan-2-yl 2-hydroxy-5-methoxybenzoate
CID 60731005
methyl (E)-4-(2-chloro-4-ethoxyphenyl)-4-oxobut-2-enoate
CID 82551811
1-(2-hydroxy-5-methoxyphenyl)-2-methylpropan-1-one
CID 15267102
methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate
CID 82552259
methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate
CID 10800718
2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 66771929

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate (CID 82553044) is methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1cc(OC(C)C)ccc1O.
What is the InChIKey of methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate?
The InChIKey is NDGPZGYQRJWMDF-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16O5/c1-9(2)19-10-4-5-12(15)11(8-10)13(16)6-7-14(17)18-3/h4-9,15H,1-3H3/b7-6+.
What are the key properties of methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate?
methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate has a molecular weight of 264.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 82553044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).