methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate

C15H20O4 — CID 46845181

IUPACmethyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate
SMILESCOC(=O)/C=C/CC(C)(O)c1ccc(C)cc1OC
InChIInChI=1S/C15H20O4/c1-11-7-8-12(13(10-11)18-3)15(2,17)9-5-6-14(16)19-4/h5-8,10,17H,9H2,1-4H3/b6-5+
InChIKeyPMAUHNLMBIVIEH-AATRIKPKSA-N
MW264.32 g/mol
LogP2.33
Rot. Bonds5

About methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate

methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate (PubChem CID 46845181) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate
PubChem CID46845181
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate
SMILESCOC(=O)/C=C/CC(C)(O)c1ccc(C)cc1OC
InChIInChI=1S/C15H20O4/c1-11-7-8-12(13(10-11)18-3)15(2,17)9-5-6-14(16)19-4/h5-8,10,17H,9H2,1-4H3/b6-5+
InChIKeyPMAUHNLMBIVIEH-AATRIKPKSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371
ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate
CID 134979599
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate
CID 11426749
3-amino-1,1,1-trifluoro-2-(2-methoxy-4-methylphenyl)propan-2-ol
CID 83919722
methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate
CID 20596318
1-iodo-2-(2-methoxy-5-methylphenyl)propan-2-ol
CID 131862050
ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate
CID 55071451
N-(2-methoxy-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604669
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate?
The IUPAC name of methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate (CID 46845181) is methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate.
What is the SMILES notation for methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate?
The canonical SMILES for methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate is COC(=O)/C=C/CC(C)(O)c1ccc(C)cc1OC.
What is the InChIKey of methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate?
The InChIKey is PMAUHNLMBIVIEH-AATRIKPKSA-N. The full InChI is InChI=1S/C15H20O4/c1-11-7-8-12(13(10-11)18-3)15(2,17)9-5-6-14(16)19-4/h5-8,10,17H,9H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate?
methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-hydroxy-5-(2-methoxy-4-methylphenyl)hex-2-enoate is sourced from PubChem (CID 46845181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).