2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane

C116H176O21S — CID 158990429

IUPAC2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane
SMILESCC.CC(C)(C)COC(=O)C12CC3CC(C(=O)O1)C2C3.CC(C)(C)COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.CC(C)(C)COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.CC(C)(C)COC(=O)C12CC3CC(CC(C)(C3)C1)C2.CC(C)(C)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(C)(C)COC(=O)C12CC3CC1C(C3)S(=O)(=O)O2.CC(C)(C)COC(=O)C1CCOC1=O
InChIInChI=1S/2C22H30O2.C17H28O2.C16H26O2.C14H20O4.C13H20O5S.C10H16O4.C2H6/c2*1-20(2,3)15-24-19(23)22-12-16-9-17(13-22)11-21(10-16,14-22)18-7-5-4-6-8-18;1-15(2,3)11-19-14(18)17-8-12-5-13(9-17)7-16(4,6-12)10-17;1-15(2,3)10-18-14(17)16-7-11-4-12(8-16)6-13(5-11)9-16;1-13(2,3)7-17-12(16)14-6-8-4-9(10(14)5-8)11(15)18-14;1-12(2,3)7-17-11(14)13-6-8-4-9(13)10(5-8)19(15,16)18-13;1-10(2,3)6-14-9(12)7-4-5-13-8(7)11;1-2/h2*4-8,16-17H,9-15H2,1-3H3;12-13H,5-11H2,1-4H3;11-13H,4-10H2,1-3H3;8-10H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3;7H,4-6H2,1-3H3;1-2H3
InChIKeyJQCBBGKEIDBNEA-UHFFFAOYSA-N
MW1938.73 g/mol
LogP23.76
Rot. Bonds16

About 2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane

2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane (PubChem CID 158990429) has the molecular formula C116H176O21S and a molecular weight of 1938.73 g/mol. Its IUPAC name is 2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane.

Molecular Properties

Compound Name2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane
PubChem CID158990429
Molecular FormulaC116H176O21S
Molecular Weight1938.73 g/mol
Exact Mass1937.24
IUPAC Name2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane
SMILESCC.CC(C)(C)COC(=O)C12CC3CC(C(=O)O1)C2C3.CC(C)(C)COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.CC(C)(C)COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.CC(C)(C)COC(=O)C12CC3CC(CC(C)(C3)C1)C2.CC(C)(C)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(C)(C)COC(=O)C12CC3CC1C(C3)S(=O)(=O)O2.CC(C)(C)COC(=O)C1CCOC1=O
InChIInChI=1S/2C22H30O2.C17H28O2.C16H26O2.C14H20O4.C13H20O5S.C10H16O4.C2H6/c2*1-20(2,3)15-24-19(23)22-12-16-9-17(13-22)11-21(10-16,14-22)18-7-5-4-6-8-18;1-15(2,3)11-19-14(18)17-8-12-5-13(9-17)7-16(4,6-12)10-17;1-15(2,3)10-18-14(17)16-7-11-4-12(8-16)6-13(5-11)9-16;1-13(2,3)7-17-12(16)14-6-8-4-9(10(14)5-8)11(15)18-14;1-12(2,3)7-17-11(14)13-6-8-4-9(13)10(5-8)19(15,16)18-13;1-10(2,3)6-14-9(12)7-4-5-13-8(7)11;1-2/h2*4-8,16-17H,9-15H2,1-3H3;12-13H,5-11H2,1-4H3;11-13H,4-10H2,1-3H3;8-10H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3;7H,4-6H2,1-3H3;1-2H3
InChIKeyJQCBBGKEIDBNEA-UHFFFAOYSA-N
XLogP23.76
TPSA280.07 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001938.73
LogP ≤ 523.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane?
The IUPAC name of 2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane (CID 158990429) is 2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane.
What is the SMILES notation for 2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane?
The canonical SMILES for 2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane is CC.CC(C)(C)COC(=O)C12CC3CC(C(=O)O1)C2C3.CC(C)(C)COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.CC(C)(C)COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.CC(C)(C)COC(=O)C12CC3CC(CC(C)(C3)C1)C2.CC(C)(C)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(C)(C)COC(=O)C12CC3CC1C(C3)S(=O)(=O)O2.CC(C)(C)COC(=O)C1CCOC1=O.
What is the InChIKey of 2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane?
The InChIKey is JQCBBGKEIDBNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H30O2.C17H28O2.C16H26O2.C14H20O4.C13H20O5S.C10H16O4.C2H6/c2*1-20(2,3)15-24-19(23)22-12-16-9-17(13-22)11-21(10-16,14-22)18-7-5-4-6-8-18;1-15(2,3)11-19-14(18)17-8-12-5-13(9-17)7-16(4,6-12)10-17;1-15(2,3)10-18-14(17)16-7-11-4-12(8-16)6-13(5-11)9-16;1-13(2,3)7-17-12(16)14-6-8-4-9(10(14)5-8)11(15)18-14;1-12(2,3)7-17-11(14)13-6-8-4-9(13)10(5-8)19(15,16)18-13;1-10(2,3)6-14-9(12)7-4-5-13-8(7)11;1-2/h2*4-8,16-17H,9-15H2,1-3H3;12-13H,5-11H2,1-4H3;11-13H,4-10H2,1-3H3;8-10H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3;7H,4-6H2,1-3H3;1-2H3.
What are the key properties of 2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane?
2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane has a molecular weight of 1938.73 g/mol, XLogP of 23.76, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-3-carboxylate;2,2-dimethylpropyl 2-oxooxolane-3-carboxylate;bis(2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate);ethane is sourced from PubChem (CID 158990429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).