3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid

C25H46O6 — CID 130177748

IUPAC3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid
SMILESCC(C)C(CC(C)C(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCCC(=O)O
InChIInChI=1S/C25H46O6/c1-16(2)19(21(28)30-13-12-20(26)27)14-17(3)18(4)25(11,15-23(5,6)7)22(29)31-24(8,9)10/h16-19H,12-15H2,1-11H3,(H,26,27)
InChIKeyXVNNOPCAYJFFHF-UHFFFAOYSA-N
MW442.64 g/mol
LogP5.72
Rot. Bonds11

About 3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid

3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid (PubChem CID 130177748) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is 3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid
PubChem CID130177748
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid
SMILESCC(C)C(CC(C)C(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCCC(=O)O
InChIInChI=1S/C25H46O6/c1-16(2)19(21(28)30-13-12-20(26)27)14-17(3)18(4)25(11,15-23(5,6)7)22(29)31-24(8,9)10/h16-19H,12-15H2,1-11H3,(H,26,27)
InChIKeyXVNNOPCAYJFFHF-UHFFFAOYSA-N
XLogP5.72
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid?
The IUPAC name of 3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid (CID 130177748) is 3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid.
What is the SMILES notation for 3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid?
The canonical SMILES for 3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid is CC(C)C(CC(C)C(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCCC(=O)O.
What is the InChIKey of 3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid?
The InChIKey is XVNNOPCAYJFFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6/c1-16(2)19(21(28)30-13-12-20(26)27)14-17(3)18(4)25(11,15-23(5,6)7)22(29)31-24(8,9)10/h16-19H,12-15H2,1-11H3,(H,26,27).
What are the key properties of 3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid?
3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid has a molecular weight of 442.64 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5,6,8,8-pentamethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylnonanoyl]oxypropanoic acid is sourced from PubChem (CID 130177748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).