4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate

C23H34O5 — CID 22090294

IUPAC4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate
SMILESCCC(C)(CC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC1CCCC(=O)C1
InChIInChI=1S/C23H34O5/c1-3-22(2,21(26)27-19-6-4-5-18(24)10-19)14-20(25)28-23-11-15-7-16(12-23)9-17(8-15)13-23/h15-17,19H,3-14H2,1-2H3
InChIKeyYVTXGVYMANNWCG-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.36
Rot. Bonds6

About 4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate

4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate (PubChem CID 22090294) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate
PubChem CID22090294
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate
SMILESCCC(C)(CC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC1CCCC(=O)C1
InChIInChI=1S/C23H34O5/c1-3-22(2,21(26)27-19-6-4-5-18(24)10-19)14-20(25)28-23-11-15-7-16(12-23)9-17(8-15)13-23/h15-17,19H,3-14H2,1-2H3
InChIKeyYVTXGVYMANNWCG-UHFFFAOYSA-N
XLogP4.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate
CID 22090253
2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid
CID 20591741
1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 72607341
1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
CID 22944820
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane
CID 159547180
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
(3-oxocyclopentyl) propanoate
CID 91481341
ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate
CID 101417381
(3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
CID 54512133
1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate
CID 22944798

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate?
The IUPAC name of 4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate (CID 22090294) is 4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate.
What is the SMILES notation for 4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate?
The canonical SMILES for 4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate is CCC(C)(CC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC1CCCC(=O)C1.
What is the InChIKey of 4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate?
The InChIKey is YVTXGVYMANNWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-3-22(2,21(26)27-19-6-4-5-18(24)10-19)14-20(25)28-23-11-15-7-16(12-23)9-17(8-15)13-23/h15-17,19H,3-14H2,1-2H3.
What are the key properties of 4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate?
4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate has a molecular weight of 390.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate is sourced from PubChem (CID 22090294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).