1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate

C29H42O5 — CID 23531623

IUPAC1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC12CC3CC(CC(C3)C1C)C2)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C29H42O5/c1-4-21(27(32)33-28-11-20-9-23(14-28)25(30)24(10-20)15-28)5-16(2)26(31)34-29-12-18-6-19(13-29)8-22(7-18)17(29)3/h16-24H,4-15H2,1-3H3
InChIKeyDPTYCCWJUIYYEB-UHFFFAOYSA-N
MW470.65 g/mol
LogP5.49
Rot. Bonds7

About 1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate

1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate (PubChem CID 23531623) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is 1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate
PubChem CID23531623
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC12CC3CC(CC(C3)C1C)C2)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C29H42O5/c1-4-21(27(32)33-28-11-20-9-23(14-28)25(30)24(10-20)15-28)5-16(2)26(31)34-29-12-18-6-19(13-29)8-22(7-18)17(29)3/h16-24H,4-15H2,1-3H3
InChIKeyDPTYCCWJUIYYEB-UHFFFAOYSA-N
XLogP5.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate?
The IUPAC name of 1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate (CID 23531623) is 1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate.
What is the SMILES notation for 1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate?
The canonical SMILES for 1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate is CCC(CC(C)C(=O)OC12CC3CC(CC(C3)C1C)C2)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate?
The InChIKey is DPTYCCWJUIYYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O5/c1-4-21(27(32)33-28-11-20-9-23(14-28)25(30)24(10-20)15-28)5-16(2)26(31)34-29-12-18-6-19(13-29)8-22(7-18)17(29)3/h16-24H,4-15H2,1-3H3.
What are the key properties of 1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate?
1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate has a molecular weight of 470.65 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methyl-1-adamantyl) 5-O-(4-oxo-1-adamantyl) 4-ethyl-2-methylpentanedioate is sourced from PubChem (CID 23531623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).