2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid

C29H50O7 — CID 20679963

IUPAC2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC(C)CCC1C(C)C)C(=O)OC1CCCCO1
InChIInChI=1S/C29H50O7/c1-9-28(7,25(32)36-23-12-10-11-15-34-23)18-29(8,17-27(5,6)24(30)31)26(33)35-22-16-20(4)13-14-21(22)19(2)3/h19-23H,9-18H2,1-8H3,(H,30,31)
InChIKeyITZHQWDCQVBXFY-UHFFFAOYSA-N
MW510.71 g/mol
LogP6.37
Rot. Bonds11

About 2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid

2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid (PubChem CID 20679963) has the molecular formula C29H50O7 and a molecular weight of 510.71 g/mol. Its IUPAC name is 2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid.

Molecular Properties

Compound Name2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid
PubChem CID20679963
Molecular FormulaC29H50O7
Molecular Weight510.71 g/mol
Exact Mass510.36
IUPAC Name2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC(C)CCC1C(C)C)C(=O)OC1CCCCO1
InChIInChI=1S/C29H50O7/c1-9-28(7,25(32)36-23-12-10-11-15-34-23)18-29(8,17-27(5,6)24(30)31)26(33)35-22-16-20(4)13-14-21(22)19(2)3/h19-23H,9-18H2,1-8H3,(H,30,31)
InChIKeyITZHQWDCQVBXFY-UHFFFAOYSA-N
XLogP6.37
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.71
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid?
The IUPAC name of 2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid (CID 20679963) is 2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid.
What is the SMILES notation for 2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid?
The canonical SMILES for 2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC(C)CCC1C(C)C)C(=O)OC1CCCCO1.
What is the InChIKey of 2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid?
The InChIKey is ITZHQWDCQVBXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O7/c1-9-28(7,25(32)36-23-12-10-11-15-34-23)18-29(8,17-27(5,6)24(30)31)26(33)35-22-16-20(4)13-14-21(22)19(2)3/h19-23H,9-18H2,1-8H3,(H,30,31).
What are the key properties of 2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid?
2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid has a molecular weight of 510.71 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6-tetramethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid is sourced from PubChem (CID 20679963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).