6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid

C28H45ClO7 — CID 20679965

About 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid

6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid (PubChem CID 20679965) has the molecular formula C28H45ClO7 and a molecular weight of 529.11 g/mol. Its IUPAC name is 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid.

Molecular Properties

• Compound Name: 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
• PubChem CID: 20679965
• Molecular Formula: C28H45ClO7
• Molecular Weight: 529.11 g/mol
• Exact Mass: 528.29
• IUPAC Name: 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
• SMILES: CCC(Cl)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C28H45ClO7/c1-8-28(29,23(33)35-19-15-18-12-13-27(19,7)25(18,4)5)17-26(6,16-24(2,3)21(30)31)22(32)36-20-11-9-10-14-34-20/h18-20H,8-17H2,1-7H3,(H,30,31)
• InChIKey: IBDZUAHEPPPVCA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.11
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?

The IUPAC name of 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid (CID 20679965) is 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid.

What is the SMILES notation for 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?

The canonical SMILES for 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid is CCC(Cl)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C.

What is the InChIKey of 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?

The InChIKey is IBDZUAHEPPPVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45ClO7/c1-8-28(29,23(33)35-19-15-18-12-13-27(19,7)25(18,4)5)17-26(6,16-24(2,3)21(30)31)22(32)36-20-11-9-10-14-34-20/h18-20H,8-17H2,1-7H3,(H,30,31).

What are the key properties of 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?

6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid has a molecular weight of 529.11 g/mol, XLogP of 6.10, 10 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-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 20679965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).