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

C28H47ClO7 — CID 20679966

IUPAC6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid
SMILESCCC(Cl)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC(C)CCC1C(C)C)C(=O)OC1CCCCO1
InChIInChI=1S/C28H47ClO7/c1-8-28(29,25(33)36-22-11-9-10-14-34-22)17-27(7,16-26(5,6)23(30)31)24(32)35-21-15-19(4)12-13-20(21)18(2)3/h18-22H,8-17H2,1-7H3,(H,30,31)
InChIKeyAEWWPXPCLWLJAB-UHFFFAOYSA-N
MW531.13 g/mol
LogP6.35
Rot. Bonds11

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

6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid (PubChem CID 20679966) has the molecular formula C28H47ClO7 and a molecular weight of 531.13 g/mol. Its IUPAC name is 6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid.

Molecular Properties

Compound Name6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid
PubChem CID20679966
Molecular FormulaC28H47ClO7
Molecular Weight531.13 g/mol
Exact Mass530.30
IUPAC Name6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid
SMILESCCC(Cl)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC(C)CCC1C(C)C)C(=O)OC1CCCCO1
InChIInChI=1S/C28H47ClO7/c1-8-28(29,25(33)36-22-11-9-10-14-34-22)17-27(7,16-26(5,6)23(30)31)24(32)35-21-15-19(4)12-13-20(21)18(2)3/h18-22H,8-17H2,1-7H3,(H,30,31)
InChIKeyAEWWPXPCLWLJAB-UHFFFAOYSA-N
XLogP6.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.13
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid?
The IUPAC name of 6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid (CID 20679966) is 6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid.
What is the SMILES notation for 6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid?
The canonical SMILES for 6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid is CCC(Cl)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC(C)CCC1C(C)C)C(=O)OC1CCCCO1.
What is the InChIKey of 6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid?
The InChIKey is AEWWPXPCLWLJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47ClO7/c1-8-28(29,25(33)36-22-11-9-10-14-34-22)17-27(7,16-26(5,6)23(30)31)24(32)35-21-15-19(4)12-13-20(21)18(2)3/h18-22H,8-17H2,1-7H3,(H,30,31).
What are the key properties of 6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid?
6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid has a molecular weight of 531.13 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,2,4-trimethyl-4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxycarbonyl)octanoic acid is sourced from PubChem (CID 20679966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).