[2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C24H32F6O6 — CID 146966633

IUPAC[2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESC=C(OC12CC3CC(C1)C(C)(OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(C3)C2)C(C)(C)CC
InChIInChI=1S/C24H32F6O6/c1-6-19(3,4)13(2)35-21-9-14-7-15(10-21)20(5,16(8-14)11-21)36-17(31)12-34-18(32)22(33,23(25,26)27)24(28,29)30/h14-16,33H,2,6-12H2,1,3-5H3
InChIKeyALPYMBFXUKRGLW-UHFFFAOYSA-N
MW530.50 g/mol
LogP5.23
Rot. Bonds8

About [2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

[2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 146966633) has the molecular formula C24H32F6O6 and a molecular weight of 530.50 g/mol. Its IUPAC name is [2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name[2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID146966633
Molecular FormulaC24H32F6O6
Molecular Weight530.50 g/mol
Exact Mass530.21
IUPAC Name[2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESC=C(OC12CC3CC(C1)C(C)(OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(C3)C2)C(C)(C)CC
InChIInChI=1S/C24H32F6O6/c1-6-19(3,4)13(2)35-21-9-14-7-15(10-21)20(5,16(8-14)11-21)36-17(31)12-34-18(32)22(33,23(25,26)27)24(28,29)30/h14-16,33H,2,6-12H2,1,3-5H3
InChIKeyALPYMBFXUKRGLW-UHFFFAOYSA-N
XLogP5.23
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58520271
[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 130305178
[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate
CID 159024762
[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87154505
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 163587731
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88579287
2-[2-[5,5-bis(hydroxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 118265591
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
CID 158727959
[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)
CID 160666262

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of [2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 146966633) is [2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for [2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for [2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is C=C(OC12CC3CC(C1)C(C)(OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(C3)C2)C(C)(C)CC.
What is the InChIKey of [2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is ALPYMBFXUKRGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F6O6/c1-6-19(3,4)13(2)35-21-9-14-7-15(10-21)20(5,16(8-14)11-21)36-17(31)12-34-18(32)22(33,23(25,26)27)24(28,29)30/h14-16,33H,2,6-12H2,1,3-5H3.
What are the key properties of [2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
[2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 530.50 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 146966633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).