methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate

C14H16O4 — CID 16664758

IUPACmethyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)CC(C)=O
InChIInChI=1S/C14H16O4/c1-10(15)8-12(14(16)18-3)9-11-4-6-13(17-2)7-5-11/h4-7,9H,8H2,1-3H3/b12-9+
InChIKeyLRSNXNBDWUTTOQ-FMIVXFBMSA-N
MW248.28 g/mol
LogP2.23
Rot. Bonds5

About methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate

methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate (PubChem CID 16664758) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
PubChem CID16664758
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)CC(C)=O
InChIInChI=1S/C14H16O4/c1-10(15)8-12(14(16)18-3)9-11-4-6-13(17-2)7-5-11/h4-7,9H,8H2,1-3H3/b12-9+
InChIKeyLRSNXNBDWUTTOQ-FMIVXFBMSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
CID 16664755
methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 102356904
methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974440
methyl (E)-2-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102231690
methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 90670342
methyl (E,4E)-2-methoxy-4-[(4-methoxyphenyl)methylidene]hex-2-enoate
CID 139785089
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]-tris(4-methoxyphenyl)phosphanium
CID 164609229
3-[(4-methoxyphenyl)methylidene]octan-2-one
CID 68526901

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate?
The IUPAC name of methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate (CID 16664758) is methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate.
What is the SMILES notation for methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate?
The canonical SMILES for methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate is COC(=O)/C(=C/c1ccc(OC)cc1)CC(C)=O.
What is the InChIKey of methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate?
The InChIKey is LRSNXNBDWUTTOQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H16O4/c1-10(15)8-12(14(16)18-3)9-11-4-6-13(17-2)7-5-11/h4-7,9H,8H2,1-3H3/b12-9+.
What are the key properties of methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate?
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate has a molecular weight of 248.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate is sourced from PubChem (CID 16664758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).