2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid

C29H48O7 — CID 20679924

About 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid

2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid (PubChem CID 20679924) has the molecular formula C29H48O7 and a molecular weight of 508.70 g/mol. Its IUPAC name is 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid.

Molecular Properties

• Compound Name: 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid
• PubChem CID: 20679924
• Molecular Formula: C29H48O7
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.34
• IUPAC Name: 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CCCCO1)C(=O)O)C(=O)OC12CCC(C)(CC1)C2(C)C
• InChI: InChI=1S/C29H48O7/c1-9-26(6,23(33)36-29-15-13-28(8,14-16-29)25(29,4)5)19-27(7,21(30)31)18-24(2,3)22(32)35-20-12-10-11-17-34-20/h20H,9-19H2,1-8H3,(H,30,31)
• InChIKey: XMVKYUVIBPPXHB-UHFFFAOYSA-N
• XLogP: 6.27
• 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	508.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid?

The IUPAC name of 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid (CID 20679924) is 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid.

What is the SMILES notation for 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid?

The canonical SMILES for 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CCCCO1)C(=O)O)C(=O)OC12CCC(C)(CC1)C2(C)C.

What is the InChIKey of 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid?

The InChIKey is XMVKYUVIBPPXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O7/c1-9-26(6,23(33)36-29-15-13-28(8,14-16-29)25(29,4)5)19-27(7,21(30)31)18-24(2,3)22(32)35-20-12-10-11-17-34-20/h20H,9-19H2,1-8H3,(H,30,31).

What are the key properties of 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid?

2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid has a molecular weight of 508.70 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-dimethyl-3-(oxan-2-yloxy)-3-oxopropyl]-2,4-dimethyl-4-[(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)oxycarbonyl]hexanoic acid is sourced from PubChem (CID 20679924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).