2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene

C18H20S — CID 155691022

IUPAC2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene
SMILESC=C(/C=C\C=C/C(C)CC)c1cc2ccccc2s1
InChIInChI=1S/C18H20S/c1-4-14(2)9-5-6-10-15(3)18-13-16-11-7-8-12-17(16)19-18/h5-14H,3-4H2,1-2H3/b9-5-,10-6-
InChIKeyVOAKQFJFJOOPCC-OZDSWYPASA-N
MW268.43 g/mol
LogP6.07
Rot. Bonds5

About 2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene

2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene (PubChem CID 155691022) has the molecular formula C18H20S and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene.

Molecular Properties

Compound Name2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene
PubChem CID155691022
Molecular FormulaC18H20S
Molecular Weight268.43 g/mol
Exact Mass268.13
IUPAC Name2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene
SMILESC=C(/C=C\C=C/C(C)CC)c1cc2ccccc2s1
InChIInChI=1S/C18H20S/c1-4-14(2)9-5-6-10-15(3)18-13-16-11-7-8-12-17(16)19-18/h5-14H,3-4H2,1-2H3/b9-5-,10-6-
InChIKeyVOAKQFJFJOOPCC-OZDSWYPASA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.43
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile
CID 142772580
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243
1-(1-benzothiophen-2-yl)-2-bromopropan-1-one
CID 142706834
N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191
(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380
2-(1-benzothiophen-2-yl)-4-methylhexan-2-ol
CID 114910768
ethyl 1-benzothiophene-2-carbodithioate
CID 11601142
2-(1-benzothiophen-2-yl)-3-ethylpentan-2-ol
CID 114910806
bis(1-benzothiophen-2-yl)methanone
CID 5330534
(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene?
The IUPAC name of 2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene (CID 155691022) is 2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene.
What is the SMILES notation for 2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene?
The canonical SMILES for 2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene is C=C(/C=C\C=C/C(C)CC)c1cc2ccccc2s1.
What is the InChIKey of 2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene?
The InChIKey is VOAKQFJFJOOPCC-OZDSWYPASA-N. The full InChI is InChI=1S/C18H20S/c1-4-14(2)9-5-6-10-15(3)18-13-16-11-7-8-12-17(16)19-18/h5-14H,3-4H2,1-2H3/b9-5-,10-6-.
What are the key properties of 2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene?
2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene has a molecular weight of 268.43 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5Z)-7-methylnona-1,3,5-trien-2-yl]-1-benzothiophene is sourced from PubChem (CID 155691022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).