methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate

C18H22O2S — CID 139630470

IUPACmethyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate
SMILESCCCCCCC=Cc1cccc2sc(C(=O)OC)cc12
InChIInChI=1S/C18H22O2S/c1-3-4-5-6-7-8-10-14-11-9-12-16-15(14)13-17(21-16)18(19)20-2/h8-13H,3-7H2,1-2H3
InChIKeySWYANOMUYCNPQI-UHFFFAOYSA-N
MW302.44 g/mol
LogP5.67
Rot. Bonds7

About methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate

methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate (PubChem CID 139630470) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate
PubChem CID139630470
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Namemethyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate
SMILESCCCCCCC=Cc1cccc2sc(C(=O)OC)cc12
InChIInChI=1S/C18H22O2S/c1-3-4-5-6-7-8-10-14-11-9-12-16-15(14)13-17(21-16)18(19)20-2/h8-13H,3-7H2,1-2H3
InChIKeySWYANOMUYCNPQI-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(6-cyanohex-1-enyl)-1-benzothiophene-2-carboxylate
CID 57296524
methyl 2-methoxy-6-pentadec-1-enylbenzoate
CID 68929291
methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57040065
methyl 4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-benzothiophene-2-carboxylate
CID 19007728
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 4-[(E)-3-phenylprop-2-enyl]-1-benzothiophene-2-carboxylate
CID 19007343
1-[(E)-tetradec-1-enyl]naphthalene
CID 101307495
1-[(E)-dec-1-enyl]naphthalene
CID 11807631
methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate
CID 162800600
ethyl 2-dodec-1-enyl-6-methoxybenzoate
CID 57400170
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
3-dec-1-enylbenzene-1,2-diol
CID 139606028

Frequently Asked Questions

What is the IUPAC name of methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate (CID 139630470) is methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate is CCCCCCC=Cc1cccc2sc(C(=O)OC)cc12.
What is the InChIKey of methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate?
The InChIKey is SWYANOMUYCNPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-3-4-5-6-7-8-10-14-11-9-12-16-15(14)13-17(21-16)18(19)20-2/h8-13H,3-7H2,1-2H3.
What are the key properties of methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate?
methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate has a molecular weight of 302.44 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 139630470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).