3,7-dimethyloct-6-enyl thiophene-2-carboxylate

C15H22O2S — CID 134284632

IUPAC3,7-dimethyloct-6-enyl thiophene-2-carboxylate
SMILESCC(C)=CCCC(C)CCOC(=O)c1cccs1
InChIInChI=1S/C15H22O2S/c1-12(2)6-4-7-13(3)9-10-17-15(16)14-8-5-11-18-14/h5-6,8,11,13H,4,7,9-10H2,1-3H3
InChIKeyZSWVVHZXXLPXAE-UHFFFAOYSA-N
MW266.41 g/mol
LogP4.68
Rot. Bonds7

About 3,7-dimethyloct-6-enyl thiophene-2-carboxylate

3,7-dimethyloct-6-enyl thiophene-2-carboxylate (PubChem CID 134284632) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl thiophene-2-carboxylate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl thiophene-2-carboxylate
PubChem CID134284632
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name3,7-dimethyloct-6-enyl thiophene-2-carboxylate
SMILESCC(C)=CCCC(C)CCOC(=O)c1cccs1
InChIInChI=1S/C15H22O2S/c1-12(2)6-4-7-13(3)9-10-17-15(16)14-8-5-11-18-14/h5-6,8,11,13H,4,7,9-10H2,1-3H3
InChIKeyZSWVVHZXXLPXAE-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl thiophene-2-carboxylate?
The IUPAC name of 3,7-dimethyloct-6-enyl thiophene-2-carboxylate (CID 134284632) is 3,7-dimethyloct-6-enyl thiophene-2-carboxylate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl thiophene-2-carboxylate?
The canonical SMILES for 3,7-dimethyloct-6-enyl thiophene-2-carboxylate is CC(C)=CCCC(C)CCOC(=O)c1cccs1.
What is the InChIKey of 3,7-dimethyloct-6-enyl thiophene-2-carboxylate?
The InChIKey is ZSWVVHZXXLPXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-12(2)6-4-7-13(3)9-10-17-15(16)14-8-5-11-18-14/h5-6,8,11,13H,4,7,9-10H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enyl thiophene-2-carboxylate?
3,7-dimethyloct-6-enyl thiophene-2-carboxylate has a molecular weight of 266.41 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl thiophene-2-carboxylate is sourced from PubChem (CID 134284632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).