2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid

C28H48O6 — CID 21353487

IUPAC2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H48O6/c1-12-26(9,21(31)33-19-15-18-13-14-28(19,11)25(18,7)8)17-27(10,16-24(5,6)20(29)30)22(32)34-23(2,3)4/h18-19H,12-17H2,1-11H3,(H,29,30)
InChIKeyCSDWFURSOIGNKS-UHFFFAOYSA-N
MW480.69 g/mol
LogP6.40
Rot. Bonds9

About 2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid

2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid (PubChem CID 21353487) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is 2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid.

Molecular Properties

Compound Name2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
PubChem CID21353487
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Name2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H48O6/c1-12-26(9,21(31)33-19-15-18-13-14-28(19,11)25(18,7)8)17-27(10,16-24(5,6)20(29)30)22(32)34-23(2,3)4/h18-19H,12-17H2,1-11H3,(H,29,30)
InChIKeyCSDWFURSOIGNKS-UHFFFAOYSA-N
XLogP6.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?
The IUPAC name of 2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid (CID 21353487) is 2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid.
What is the SMILES notation for 2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?
The canonical SMILES for 2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?
The InChIKey is CSDWFURSOIGNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O6/c1-12-26(9,21(31)33-19-15-18-13-14-28(19,11)25(18,7)8)17-27(10,16-24(5,6)20(29)30)22(32)34-23(2,3)4/h18-19H,12-17H2,1-11H3,(H,29,30).
What are the key properties of 2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?
2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid has a molecular weight of 480.69 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 21353487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).