2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid

C25H41ClO7 — CID 20679925

IUPAC2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)C(CC(C)(C)C(=O)OC2CCCCO2)C(C)(Cl)C(=O)O)C1
InChIInChI=1S/C25H41ClO7/c1-15(2)17-11-10-16(3)13-19(17)32-21(27)18(25(6,26)22(28)29)14-24(4,5)23(30)33-20-9-7-8-12-31-20/h15-20H,7-14H2,1-6H3,(H,28,29)
InChIKeyKQTABXOUXZFVET-UHFFFAOYSA-N
MW489.05 g/mol
LogP5.17
Rot. Bonds9

About 2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid

2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid (PubChem CID 20679925) has the molecular formula C25H41ClO7 and a molecular weight of 489.05 g/mol. Its IUPAC name is 2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid
PubChem CID20679925
Molecular FormulaC25H41ClO7
Molecular Weight489.05 g/mol
Exact Mass488.25
IUPAC Name2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)C(CC(C)(C)C(=O)OC2CCCCO2)C(C)(Cl)C(=O)O)C1
InChIInChI=1S/C25H41ClO7/c1-15(2)17-11-10-16(3)13-19(17)32-21(27)18(25(6,26)22(28)29)14-24(4,5)23(30)33-20-9-7-8-12-31-20/h15-20H,7-14H2,1-6H3,(H,28,29)
InChIKeyKQTABXOUXZFVET-UHFFFAOYSA-N
XLogP5.17
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.05
LogP ≤ 55.17
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 2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid?
The IUPAC name of 2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid (CID 20679925) is 2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid.
What is the SMILES notation for 2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid?
The canonical SMILES for 2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid is CC1CCC(C(C)C)C(OC(=O)C(CC(C)(C)C(=O)OC2CCCCO2)C(C)(Cl)C(=O)O)C1.
What is the InChIKey of 2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid?
The InChIKey is KQTABXOUXZFVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClO7/c1-15(2)17-11-10-16(3)13-19(17)32-21(27)18(25(6,26)22(28)29)14-24(4,5)23(30)33-20-9-7-8-12-31-20/h15-20H,7-14H2,1-6H3,(H,28,29).
What are the key properties of 2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid?
2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid has a molecular weight of 489.05 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,5,5-trimethyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-6-(oxan-2-yloxy)-6-oxohexanoic acid is sourced from PubChem (CID 20679925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).