1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane

C60H112 — CID 157362104

IUPAC1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane
SMILESC.C.C.C.C.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC1C3)C2.CCC12CC3CC(CC(C)(C3)C1)C2.CCC12CC3CC(CC(C3)C1)C2.CCC1CC2CCC1C2
InChIInChI=1S/C13H22.C12H20.C11H18.C10H16.C9H16.5CH4/c1-3-13-7-10-4-11(8-13)6-12(2,5-10)9-13;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12;1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-10-5-7-2-8(6-10)4-9(10)3-7;1-2-8-5-7-3-4-9(8)6-7;;;;;/h10-11H,3-9H2,1-2H3;9-11H,2-8H2,1H3;8-10H,2-7H2,1H3;7-9H,2-6H2,1H3;7-9H,2-6H2,1H3;5*1H4
InChIKeyBITJWMXQCXEYHQ-UHFFFAOYSA-N
MW833.56 g/mol
LogP19.68
Rot. Bonds3

About 1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane

1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane (PubChem CID 157362104) has the molecular formula C60H112 and a molecular weight of 833.56 g/mol. Its IUPAC name is 1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane.

Molecular Properties

Compound Name1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane
PubChem CID157362104
Molecular FormulaC60H112
Molecular Weight833.56 g/mol
Exact Mass832.88
IUPAC Name1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane
SMILESC.C.C.C.C.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC1C3)C2.CCC12CC3CC(CC(C)(C3)C1)C2.CCC12CC3CC(CC(C3)C1)C2.CCC1CC2CCC1C2
InChIInChI=1S/C13H22.C12H20.C11H18.C10H16.C9H16.5CH4/c1-3-13-7-10-4-11(8-13)6-12(2,5-10)9-13;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12;1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-10-5-7-2-8(6-10)4-9(10)3-7;1-2-8-5-7-3-4-9(8)6-7;;;;;/h10-11H,3-9H2,1-2H3;9-11H,2-8H2,1H3;8-10H,2-7H2,1H3;7-9H,2-6H2,1H3;7-9H,2-6H2,1H3;5*1H4
InChIKeyBITJWMXQCXEYHQ-UHFFFAOYSA-N
XLogP19.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.56
LogP ≤ 519.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane 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

2-ethylbicyclo[2.2.1]heptane;methane
CID 169189353
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbicyclo[2.2.1]heptane
CID 19890420
(3-methyl-1-adamantyl)methanethiol
CID 91806704
6-ethyl-3,3-dimethylbicyclo[3.2.1]octane
CID 123209192
1-ethyladamantane;2-ethyladamantane;ethylcyclohexane;ethylcyclopentane;1-methyladamantane;2-methyladamantane;1-methylbicyclo[2.2.1]heptane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane
CID 159704099
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
1,3-bis(3-ethyl-1-adamantyl)adamantane
CID 58695293
N-(1-adamantylmethyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 25362197
1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
CID 158375543
2,2-diethyladamantan-1-ol
CID 22670607
5-(2-bicyclo[2.2.1]heptanylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 79558166

Frequently Asked Questions

What is the IUPAC name of 1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane?
The IUPAC name of 1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane (CID 157362104) is 1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane.
What is the SMILES notation for 1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane?
The canonical SMILES for 1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane is C.C.C.C.C.CC12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC1C3)C2.CCC12CC3CC(CC(C)(C3)C1)C2.CCC12CC3CC(CC(C3)C1)C2.CCC1CC2CCC1C2.
What is the InChIKey of 1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane?
The InChIKey is BITJWMXQCXEYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22.C12H20.C11H18.C10H16.C9H16.5CH4/c1-3-13-7-10-4-11(8-13)6-12(2,5-10)9-13;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12;1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-10-5-7-2-8(6-10)4-9(10)3-7;1-2-8-5-7-3-4-9(8)6-7;;;;;/h10-11H,3-9H2,1-2H3;9-11H,2-8H2,1H3;8-10H,2-7H2,1H3;7-9H,2-6H2,1H3;7-9H,2-6H2,1H3;5*1H4.
What are the key properties of 1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane?
1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane has a molecular weight of 833.56 g/mol, XLogP of 19.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;1-ethyl-3-methyladamantane;methane;1-methyladamantane;3-methyltricyclo[3.3.1.03,7]nonane is sourced from PubChem (CID 157362104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).