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

C20H29FO3S — CID 70818388

IUPAC2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C20H29FO3S/c1-6-7-15(21)24-18(19(22)23)17-13(3)25-12(2)16(17)14-8-10-20(4,5)11-9-14/h8,15,18H,6-7,9-11H2,1-5H3,(H,22,23)
InChIKeyVBVNTKJTZCLUOM-UHFFFAOYSA-N
MW368.51 g/mol
LogP6.20
Rot. Bonds7

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

2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (PubChem CID 70818388) has the molecular formula C20H29FO3S and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
PubChem CID70818388
Molecular FormulaC20H29FO3S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=CCC(C)(C)CC1
InChIInChI=1S/C20H29FO3S/c1-6-7-15(21)24-18(19(22)23)17-13(3)25-12(2)16(17)14-8-10-20(4,5)11-9-14/h8,15,18H,6-7,9-11H2,1-5H3,(H,22,23)
InChIKeyVBVNTKJTZCLUOM-UHFFFAOYSA-N
XLogP6.20
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 ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (CID 70818388) is 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The canonical SMILES for 2-[4-(4,4-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=CCC(C)(C)CC1.
What is the InChIKey of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The InChIKey is VBVNTKJTZCLUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO3S/c1-6-7-15(21)24-18(19(22)23)17-13(3)25-12(2)16(17)14-8-10-20(4,5)11-9-14/h8,15,18H,6-7,9-11H2,1-5H3,(H,22,23).
What are the key properties of 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid has a molecular weight of 368.51 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid is sourced from PubChem (CID 70818388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).