2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C19H28O3S — CID 90126105

IUPAC2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(C)c(C(OC(C)(C)C)C(=O)O)c1C1=CCCCC1C
InChIInChI=1S/C19H28O3S/c1-11-9-7-8-10-14(11)15-12(2)23-13(3)16(15)17(18(20)21)22-19(4,5)6/h10-11,17H,7-9H2,1-6H3,(H,20,21)
InChIKeyUCYOEFJYVLLPJF-UHFFFAOYSA-N
MW336.50 g/mol
LogP5.51
Rot. Bonds4

About 2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90126105) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90126105
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(C)c(C(OC(C)(C)C)C(=O)O)c1C1=CCCCC1C
InChIInChI=1S/C19H28O3S/c1-11-9-7-8-10-14(11)15-12(2)23-13(3)16(15)17(18(20)21)22-19(4,5)6/h10-11,17H,7-9H2,1-6H3,(H,20,21)
InChIKeyUCYOEFJYVLLPJF-UHFFFAOYSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-(6,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70818892
ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70818742
2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
CID 70818289
2-[5-(4-carbamoylphenyl)-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86578885
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-5a,6,7,8-tetrahydro-[1]benzothiolo[3,2-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 141340191
2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-sulfamoylphenyl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86578925
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 74763303
(2S)-2-[2-methyl-4-(2-methyl-2,3-dihydropyridin-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67642108
(2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 147922499
2-[5-(3-carbamoylphenyl)-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86578924
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118875732
2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526509

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90126105) is 2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(C)c(C(OC(C)(C)C)C(=O)O)c1C1=CCCCC1C.
What is the InChIKey of 2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UCYOEFJYVLLPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3S/c1-11-9-7-8-10-14(11)15-12(2)23-13(3)16(15)17(18(20)21)22-19(4,5)6/h10-11,17H,7-9H2,1-6H3,(H,20,21).
What are the key properties of 2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 336.50 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90126105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).