6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

C29H48O7 — CID 20693885

IUPAC6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCCC(CC(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(CC)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C29H48O7/c1-8-20(11-21(16-27(6,7)25(32)33)24(31)36-26(3,4)5)23(30)35-22(9-2)28-12-18-10-19(13-28)15-29(34,14-18)17-28/h18-22,34H,8-17H2,1-7H3,(H,32,33)
InChIKeyXEFFERMDKVCJND-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.51
Rot. Bonds11

About 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (PubChem CID 20693885) has the molecular formula C29H48O7 and a molecular weight of 508.70 g/mol. Its IUPAC name is 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.

Molecular Properties

Compound Name6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
PubChem CID20693885
Molecular FormulaC29H48O7
Molecular Weight508.70 g/mol
Exact Mass508.34
IUPAC Name6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCCC(CC(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(CC)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C29H48O7/c1-8-20(11-21(16-27(6,7)25(32)33)24(31)36-26(3,4)5)23(30)35-22(9-2)28-12-18-10-19(13-28)15-29(34,14-18)17-28/h18-22,34H,8-17H2,1-7H3,(H,32,33)
InChIKeyXEFFERMDKVCJND-UHFFFAOYSA-N
XLogP5.51
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The IUPAC name of 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (CID 20693885) is 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.
What is the SMILES notation for 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The canonical SMILES for 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is CCC(CC(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(CC)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The InChIKey is XEFFERMDKVCJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O7/c1-8-20(11-21(16-27(6,7)25(32)33)24(31)36-26(3,4)5)23(30)35-22(9-2)28-12-18-10-19(13-28)15-29(34,14-18)17-28/h18-22,34H,8-17H2,1-7H3,(H,32,33).
What are the key properties of 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid has a molecular weight of 508.70 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 20693885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).