1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane

C29H62O4 — CID 159547180

IUPAC1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane
SMILESC.C.C.C.C.C.CCC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H38O4.6CH4/c1-7-22(6,11-15(2)19(24)26-21(3,4)5)20(25)27-23-12-16-8-17(13-23)10-18(9-16)14-23;;;;;;/h15-18H,7-14H2,1-6H3;6*1H4
InChIKeyMEYHQZCKEHDVBE-UHFFFAOYSA-N
MW474.81 g/mol
LogP9.10
Rot. Bonds6

About 1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane

1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane (PubChem CID 159547180) has the molecular formula C29H62O4 and a molecular weight of 474.81 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane.

Molecular Properties

Compound Name1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane
PubChem CID159547180
Molecular FormulaC29H62O4
Molecular Weight474.81 g/mol
Exact Mass474.46
IUPAC Name1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane
SMILESC.C.C.C.C.C.CCC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H38O4.6CH4/c1-7-22(6,11-15(2)19(24)26-21(3,4)5)20(25)27-23-12-16-8-17(13-23)10-18(9-16)14-23;;;;;;/h15-18H,7-14H2,1-6H3;6*1H4
InChIKeyMEYHQZCKEHDVBE-UHFFFAOYSA-N
XLogP9.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane 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

1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate
CID 22944798
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675711
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
1-adamantyl 2-tert-butyl-4,4-dimethylpentanoate
CID 91425894
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 90276105
1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate
CID 118909140
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane?
The IUPAC name of 1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane (CID 159547180) is 1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane.
What is the SMILES notation for 1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane?
The canonical SMILES for 1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane is C.C.C.C.C.C.CCC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane?
The InChIKey is MEYHQZCKEHDVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4.6CH4/c1-7-22(6,11-15(2)19(24)26-21(3,4)5)20(25)27-23-12-16-8-17(13-23)10-18(9-16)14-23;;;;;;/h15-18H,7-14H2,1-6H3;6*1H4.
What are the key properties of 1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane?
1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane has a molecular weight of 474.81 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane is sourced from PubChem (CID 159547180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).