2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid

C20H29FO3S — CID 70818681

IUPAC2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=CC(C)CC(C)C1
InChIInChI=1S/C20H29FO3S/c1-6-7-16(21)24-19(20(22)23)18-14(5)25-13(4)17(18)15-9-11(2)8-12(3)10-15/h9,11-12,16,19H,6-8,10H2,1-5H3,(H,22,23)
InChIKeyPAMQKMHTWLHHJR-UHFFFAOYSA-N
MW368.51 g/mol
LogP6.05
Rot. Bonds7

About 2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid

2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (PubChem CID 70818681) has the molecular formula C20H29FO3S and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.

Molecular Properties

Compound Name2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
PubChem CID70818681
Molecular FormulaC20H29FO3S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=CC(C)CC(C)C1
InChIInChI=1S/C20H29FO3S/c1-6-7-16(21)24-19(20(22)23)18-14(5)25-13(4)17(18)15-9-11(2)8-12(3)10-15/h9,11-12,16,19H,6-8,10H2,1-5H3,(H,22,23)
InChIKeyPAMQKMHTWLHHJR-UHFFFAOYSA-N
XLogP6.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The IUPAC name of 2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (CID 70818681) is 2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.
What is the SMILES notation for 2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The canonical SMILES for 2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid is CCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=CC(C)CC(C)C1.
What is the InChIKey of 2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The InChIKey is PAMQKMHTWLHHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO3S/c1-6-7-16(21)24-19(20(22)23)18-14(5)25-13(4)17(18)15-9-11(2)8-12(3)10-15/h9,11-12,16,19H,6-8,10H2,1-5H3,(H,22,23).
What are the key properties of 2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid has a molecular weight of 368.51 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid is sourced from PubChem (CID 70818681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).