2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione

C20H22O2S — CID 15667448

IUPAC2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1Cc1ccc(CCCc2ccccc2)s1
InChIInChI=1S/C20H22O2S/c21-19-10-5-11-20(22)18(19)14-17-13-12-16(23-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,12-13,18H,4-5,8-11,14H2
InChIKeyWGRNJTXQUKBFBX-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.40
Rot. Bonds6

About 2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione

2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione (PubChem CID 15667448) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione
PubChem CID15667448
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1Cc1ccc(CCCc2ccccc2)s1
InChIInChI=1S/C20H22O2S/c21-19-10-5-11-20(22)18(19)14-17-13-12-16(23-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,12-13,18H,4-5,8-11,14H2
InChIKeyWGRNJTXQUKBFBX-UHFFFAOYSA-N
XLogP4.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpropyl)cyclopentane-1,3-dione
CID 25171357
2-(3,3-dimethylbutyl)-5-(3-phenylpropyl)thiophene
CID 88505006
7-[5-(3-phenylpropyl)thiophen-2-yl]heptanamide
CID 15667483
2-(3-phenylpropyl)cyclotetradecan-1-one
CID 140989755
2-phenyl-5-(3-phenylpropyl)thiophene
CID 15666584
2-iodo-5-(4-phenylbutyl)thiophene
CID 142912255
sodium;hydride;5-[5-(6-phenylhexyl)thiophen-2-yl]pentanoic acid
CID 173398907
2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
CID 15667459
CID 159131095
CID 159131095
1,4-bis(3-phenylpropyl)benzene
CID 59467322
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
CID 134953358
3,3-dimethyl-5-[5-(3-phenylpropyl)thiophen-2-yl]-1-piperidin-1-ylpentan-1-one
CID 10715845

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione (CID 15667448) is 2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione is O=C1CCCC(=O)C1Cc1ccc(CCCc2ccccc2)s1.
What is the InChIKey of 2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione?
The InChIKey is WGRNJTXQUKBFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c21-19-10-5-11-20(22)18(19)14-17-13-12-16(23-17)9-4-8-15-6-2-1-3-7-15/h1-3,6-7,12-13,18H,4-5,8-11,14H2.
What are the key properties of 2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione?
2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione has a molecular weight of 326.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-phenylpropyl)thiophen-2-yl]methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 15667448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).