2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid

C28H50O5S — CID 148546196

IUPAC2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid
SMILESCCC1C(S(=O)C2C(C(C)C)CCC(C)(CC(=O)O)C2CC)C(C(C)C)CCC1(C)CC(=O)O
InChIInChI=1S/C28H50O5S/c1-9-21-25(19(17(3)4)11-13-27(21,7)15-23(29)30)34(33)26-20(18(5)6)12-14-28(8,16-24(31)32)22(26)10-2/h17-22,25-26H,9-16H2,1-8H3,(H,29,30)(H,31,32)
InChIKeyUDLLNXOXCVPHLM-UHFFFAOYSA-N
MW498.77 g/mol
LogP6.62
Rot. Bonds10

About 2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid

2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid (PubChem CID 148546196) has the molecular formula C28H50O5S and a molecular weight of 498.77 g/mol. Its IUPAC name is 2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid
PubChem CID148546196
Molecular FormulaC28H50O5S
Molecular Weight498.77 g/mol
Exact Mass498.34
IUPAC Name2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid
SMILESCCC1C(S(=O)C2C(C(C)C)CCC(C)(CC(=O)O)C2CC)C(C(C)C)CCC1(C)CC(=O)O
InChIInChI=1S/C28H50O5S/c1-9-21-25(19(17(3)4)11-13-27(21,7)15-23(29)30)34(33)26-20(18(5)6)12-14-28(8,16-24(31)32)22(26)10-2/h17-22,25-26H,9-16H2,1-8H3,(H,29,30)(H,31,32)
InChIKeyUDLLNXOXCVPHLM-UHFFFAOYSA-N
XLogP6.62
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid?
The IUPAC name of 2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid (CID 148546196) is 2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid is CCC1C(S(=O)C2C(C(C)C)CCC(C)(CC(=O)O)C2CC)C(C(C)C)CCC1(C)CC(=O)O.
What is the InChIKey of 2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid?
The InChIKey is UDLLNXOXCVPHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O5S/c1-9-21-25(19(17(3)4)11-13-27(21,7)15-23(29)30)34(33)26-20(18(5)6)12-14-28(8,16-24(31)32)22(26)10-2/h17-22,25-26H,9-16H2,1-8H3,(H,29,30)(H,31,32).
What are the key properties of 2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid?
2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid has a molecular weight of 498.77 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(carboxymethyl)-2-ethyl-3-methyl-6-propan-2-ylcyclohexyl]sulfinyl-2-ethyl-1-methyl-4-propan-2-ylcyclohexyl]acetic acid is sourced from PubChem (CID 148546196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).