methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate

C18H26O4S — CID 144740519

IUPACmethyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate
SMILESC=CCCOCCCCCCC(=O)c1scc(C(=O)OC)c1C
InChIInChI=1S/C18H26O4S/c1-4-5-11-22-12-9-7-6-8-10-16(19)17-14(2)15(13-23-17)18(20)21-3/h4,13H,1,5-12H2,2-3H3
InChIKeyVNXAAVSDMSQELF-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.57
Rot. Bonds12

About methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate

methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate (PubChem CID 144740519) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate
PubChem CID144740519
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Namemethyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate
SMILESC=CCCOCCCCCCC(=O)c1scc(C(=O)OC)c1C
InChIInChI=1S/C18H26O4S/c1-4-5-11-22-12-9-7-6-8-10-16(19)17-14(2)15(13-23-17)18(20)21-3/h4,13H,1,5-12H2,2-3H3
InChIKeyVNXAAVSDMSQELF-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate
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1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one
CID 103407697
5-(4-chlorobutanoyl)-4-methylthiophene-3-carboxylic acid
CID 141422271
1-(4-methylthiophen-3-yl)oct-7-en-1-one
CID 107008331
5-but-3-enoxypentan-2-one
CID 62031380
1-(1-benzothiophen-3-yl)oct-7-en-1-one
CID 107011236
methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate
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6-pent-4-enoxyhexanehydrazide
CID 79114952
4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one
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4-but-3-enoxybutanoic acid
CID 10329531
N-[3-[4-[3-(undec-10-enoylamino)propoxy]butoxy]propyl]undec-10-enamide
CID 71392102

Frequently Asked Questions

What is the IUPAC name of methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate (CID 144740519) is methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate is C=CCCOCCCCCCC(=O)c1scc(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is VNXAAVSDMSQELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c1-4-5-11-22-12-9-7-6-8-10-16(19)17-14(2)15(13-23-17)18(20)21-3/h4,13H,1,5-12H2,2-3H3.
What are the key properties of methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate?
methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 4.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 144740519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).