2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione

C17H18O4S — CID 171982319

IUPAC2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(O)=C1C(c1cccs1)C1C(=O)CCCC1=O
InChIInChI=1S/C17H18O4S/c18-10-4-1-5-11(19)15(10)17(14-8-3-9-22-14)16-12(20)6-2-7-13(16)21/h3,8-9,15,17,20H,1-2,4-7H2
InChIKeyMDKRTVZSPXBHQK-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.34
Rot. Bonds3

About 2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione

2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione (PubChem CID 171982319) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione
PubChem CID171982319
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(O)=C1C(c1cccs1)C1C(=O)CCCC1=O
InChIInChI=1S/C17H18O4S/c18-10-4-1-5-11(19)15(10)17(14-8-3-9-22-14)16-12(20)6-2-7-13(16)21/h3,8-9,15,17,20H,1-2,4-7H2
InChIKeyMDKRTVZSPXBHQK-UHFFFAOYSA-N
XLogP3.34
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-(4-fluorophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]cyclohexane-1,3-dione
CID 7998728
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
CID 830732
3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one
CID 171979446
2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
CID 154732323
2-[methyl(1-thiophen-2-ylethyl)amino]cycloheptan-1-one
CID 55134907
N,3-dimethyl-4-oxo-N-[(1R)-1-thiophen-2-ylethyl]-1,5,6,7-tetrahydroindole-2-carboxamide
CID 31683112
N,3-dimethyl-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]-1,5,6,7-tetrahydroindole-2-carboxamide
CID 31683117
2-propan-2-ylthiophene
CID 178128598
N-[cyclopropyl(thiophen-2-yl)methyl]propan-2-amine
CID 60713978
2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
CID 171976153
(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
CID 100981524
2-cyclopropyl-2-thiophen-2-ylethanol
CID 64989110

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione (CID 171982319) is 2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione is O=C1CCCC(O)=C1C(c1cccs1)C1C(=O)CCCC1=O.
What is the InChIKey of 2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione?
The InChIKey is MDKRTVZSPXBHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c18-10-4-1-5-11(19)15(10)17(14-8-3-9-22-14)16-12(20)6-2-7-13(16)21/h3,8-9,15,17,20H,1-2,4-7H2.
What are the key properties of 2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione?
2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione has a molecular weight of 318.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 171982319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).