6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one

C18H20OS — CID 134966696

IUPAC6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one
SMILESCC(C)=CCC(CC(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C18H20OS/c1-14(2)10-11-16(18-9-6-12-20-18)13-17(19)15-7-4-3-5-8-15/h3-10,12,16H,11,13H2,1-2H3
InChIKeyYKVQQOIINRAFLM-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.46
Rot. Bonds6

About 6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one

6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one (PubChem CID 134966696) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one.

Molecular Properties

Compound Name6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one
PubChem CID134966696
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one
SMILESCC(C)=CCC(CC(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C18H20OS/c1-14(2)10-11-16(18-9-6-12-20-18)13-17(19)15-7-4-3-5-8-15/h3-10,12,16H,11,13H2,1-2H3
InChIKeyYKVQQOIINRAFLM-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methyl-1-oxo-1-phenylhept-5-en-3-yl)benzoic acid
CID 134948224
4-thiophen-2-ylheptane-2,6-dione
CID 135077736
5-hydroxy-1,3,5-triphenylpentan-1-one
CID 11727250
7-oxo-5,7-diphenylhept-2-enoic acid
CID 71390061
(3R)-1,3-diphenylpentan-1-one
CID 11042799
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
3-thiophen-2-yloctanoic acid
CID 57187162
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 82128267
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one?
The IUPAC name of 6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one (CID 134966696) is 6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one.
What is the SMILES notation for 6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one?
The canonical SMILES for 6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one is CC(C)=CCC(CC(=O)c1ccccc1)c1cccs1.
What is the InChIKey of 6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one?
The InChIKey is YKVQQOIINRAFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-14(2)10-11-16(18-9-6-12-20-18)13-17(19)15-7-4-3-5-8-15/h3-10,12,16H,11,13H2,1-2H3.
What are the key properties of 6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one?
6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one has a molecular weight of 284.42 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one is sourced from PubChem (CID 134966696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).