methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate

C13H16O4S — CID 146652823

IUPACmethyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate
SMILESCOC(=O)CC(=O)CCOC/C=C/c1cccs1
InChIInChI=1S/C13H16O4S/c1-16-13(15)10-11(14)6-8-17-7-2-4-12-5-3-9-18-12/h2-5,9H,6-8,10H2,1H3/b4-2+
InChIKeyMTBNWWCEXQLKJR-DUXPYHPUSA-N
MW268.33 g/mol
LogP2.30
Rot. Bonds8

About methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate

methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate (PubChem CID 146652823) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate.

Molecular Properties

Compound Namemethyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate
PubChem CID146652823
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate
SMILESCOC(=O)CC(=O)CCOC/C=C/c1cccs1
InChIInChI=1S/C13H16O4S/c1-16-13(15)10-11(14)6-8-17-7-2-4-12-5-3-9-18-12/h2-5,9H,6-8,10H2,1H3/b4-2+
InChIKeyMTBNWWCEXQLKJR-DUXPYHPUSA-N
XLogP2.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(E,5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate
CID 163188281
methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate
CID 146652783
Methyl 2-acetyl-5-(2-thienyl)-2,4-pentadienoate
CID 2254909
methyl (2Z,4E)-2-acetyl-4-methyl-5-(2-thienyl)penta-2,4-dienoate
CID 5403793
2-Thiopheneacetic acid, oct-3-en-2-yl ester
CID 5353158
ethyl (Z)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate
CID 134887596
Ethyl gamma-(5-methylthienylmercapto)acetoacetate
CID 155817883
diethyl 2-[(E)-3-thiophen-2-ylprop-2-enylidene]propanedioate
CID 5762814
diethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate
CID 5762815
methyl (2Z,4E)-2-acetyl-5-thiophen-2-ylpenta-2,4-dienoate
CID 805471
methyl (2E,4E)-2-acetyl-4-methyl-5-thiophen-2-ylpenta-2,4-dienoate
CID 6510825
ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate
CID 11087901

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate?
The IUPAC name of methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate (CID 146652823) is methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate.
What is the SMILES notation for methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate?
The canonical SMILES for methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate is COC(=O)CC(=O)CCOC/C=C/c1cccs1.
What is the InChIKey of methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate?
The InChIKey is MTBNWWCEXQLKJR-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H16O4S/c1-16-13(15)10-11(14)6-8-17-7-2-4-12-5-3-9-18-12/h2-5,9H,6-8,10H2,1H3/b4-2+.
What are the key properties of methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate?
methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate has a molecular weight of 268.33 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate is sourced from PubChem (CID 146652823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).