2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene

C21H28OS — CID 19002827

IUPAC2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene
SMILESCOc1ccc2cc(/C3=C\CCCCCCCCCC3)sc2c1
InChIInChI=1S/C21H28OS/c1-22-19-14-13-18-15-20(23-21(18)16-19)17-11-9-7-5-3-2-4-6-8-10-12-17/h11,13-16H,2-10,12H2,1H3/b17-11-
InChIKeyUJWHVWKJDNZPRU-BOPFTXTBSA-N
MW328.52 g/mol
LogP7.21
Rot. Bonds2

About 2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene

2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene (PubChem CID 19002827) has the molecular formula C21H28OS and a molecular weight of 328.52 g/mol. Its IUPAC name is 2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene.

Molecular Properties

Compound Name2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene
PubChem CID19002827
Molecular FormulaC21H28OS
Molecular Weight328.52 g/mol
Exact Mass328.19
IUPAC Name2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene
SMILESCOc1ccc2cc(/C3=C\CCCCCCCCCC3)sc2c1
InChIInChI=1S/C21H28OS/c1-22-19-14-13-18-15-20(23-21(18)16-19)17-11-9-7-5-3-2-4-6-8-10-12-17/h11,13-16H,2-10,12H2,1H3/b17-11-
InChIKeyUJWHVWKJDNZPRU-BOPFTXTBSA-N
XLogP7.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene?
The IUPAC name of 2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene (CID 19002827) is 2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene.
What is the SMILES notation for 2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene?
The canonical SMILES for 2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene is COc1ccc2cc(/C3=C\CCCCCCCCCC3)sc2c1.
What is the InChIKey of 2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene?
The InChIKey is UJWHVWKJDNZPRU-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H28OS/c1-22-19-14-13-18-15-20(23-21(18)16-19)17-11-9-7-5-3-2-4-6-8-10-12-17/h11,13-16H,2-10,12H2,1H3/b17-11-.
What are the key properties of 2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene?
2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene has a molecular weight of 328.52 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene is sourced from PubChem (CID 19002827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).