3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid

C21H40O4 — CID 118610905

IUPAC3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid
SMILESCC(C)CC(C(=O)O)C(CC(C)(C)C)(C(=O)OCC(C)(C)C)C(C)C
InChIInChI=1S/C21H40O4/c1-14(2)11-16(17(22)23)21(15(3)4,12-19(5,6)7)18(24)25-13-20(8,9)10/h14-16H,11-13H2,1-10H3,(H,22,23)
InChIKeyJDJRCBCJLSCVHJ-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.40
Rot. Bonds8

About 3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid

3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid (PubChem CID 118610905) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid
PubChem CID118610905
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid
SMILESCC(C)CC(C(=O)O)C(CC(C)(C)C)(C(=O)OCC(C)(C)C)C(C)C
InChIInChI=1S/C21H40O4/c1-14(2)11-16(17(22)23)21(15(3)4,12-19(5,6)7)18(24)25-13-20(8,9)10/h14-16H,11-13H2,1-10H3,(H,22,23)
InChIKeyJDJRCBCJLSCVHJ-UHFFFAOYSA-N
XLogP5.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid?
The IUPAC name of 3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid (CID 118610905) is 3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid.
What is the SMILES notation for 3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid?
The canonical SMILES for 3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid is CC(C)CC(C(=O)O)C(CC(C)(C)C)(C(=O)OCC(C)(C)C)C(C)C.
What is the InChIKey of 3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid?
The InChIKey is JDJRCBCJLSCVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-14(2)11-16(17(22)23)21(15(3)4,12-19(5,6)7)18(24)25-13-20(8,9)10/h14-16H,11-13H2,1-10H3,(H,22,23).
What are the key properties of 3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid?
3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid has a molecular weight of 356.55 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropoxycarbonyl)-5,5-dimethyl-2-(2-methylpropyl)-3-propan-2-ylhexanoic acid is sourced from PubChem (CID 118610905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).