1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane

C50H84 — CID 158375543

IUPAC1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
SMILESCC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3CC(C)(C1)CC(C)(C3)C2.CC12CC3CC(C1)CC(C)(C3)C2.CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24.C13H22.C12H20.C11H18/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11;1-11-4-9-3-10(5-11)7-12(2,6-9)8-11;1-11-5-8-2-9(6-11)4-10(3-8)7-11/h5-10H2,1-4H3;10H,4-9H2,1-3H3;9-10H,3-8H2,1-2H3;8-10H,2-7H2,1H3
InChIKeyGVDIWYCWYMPKQR-UHFFFAOYSA-N
MW685.22 g/mol
LogP15.23
Rot. Bonds

About 1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane

1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane (PubChem CID 158375543) has the molecular formula C50H84 and a molecular weight of 685.22 g/mol. Its IUPAC name is 1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane.

Molecular Properties

Compound Name1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
PubChem CID158375543
Molecular FormulaC50H84
Molecular Weight685.22 g/mol
Exact Mass684.66
IUPAC Name1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
SMILESCC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3CC(C)(C1)CC(C)(C3)C2.CC12CC3CC(C1)CC(C)(C3)C2.CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24.C13H22.C12H20.C11H18/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11;1-11-4-9-3-10(5-11)7-12(2,6-9)8-11;1-11-5-8-2-9(6-11)4-10(3-8)7-11/h5-10H2,1-4H3;10H,4-9H2,1-3H3;9-10H,3-8H2,1-2H3;8-10H,2-7H2,1H3
InChIKeyGVDIWYCWYMPKQR-UHFFFAOYSA-N
XLogP15.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.22
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
CID 158906766
adamantane;1-methyladamantane
CID 53425859
(3-methyl-1-adamantyl)phosphane
CID 14906503
(3S,5S)-3,5-dimethyladamantan-1-amine
CID 6604403
N-(3-methyl-1-adamantyl)methanimine
CID 163642390
(3-methyl-1-adamantyl)methanethiol
CID 91806704
3,5-dimethyladamantan-1-amine;methane
CID 158883426
2-(3-methyl-1-adamantyl)acetate
CID 5175229
N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide
CID 171577279
3,5-dimethyladamantan-1-amine;methanol
CID 175025323
5-(3-methyl-1-adamantyl)benzene-1,3-diol
CID 141391616
1,4,4-trimethyladamantane
CID 123338227

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane?
The IUPAC name of 1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane (CID 158375543) is 1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane.
What is the SMILES notation for 1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane?
The canonical SMILES for 1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane is CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3CC(C)(C1)CC(C)(C3)C2.CC12CC3CC(C1)CC(C)(C3)C2.CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane?
The InChIKey is GVDIWYCWYMPKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24.C13H22.C12H20.C11H18/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11;1-11-4-9-3-10(5-11)7-12(2,6-9)8-11;1-11-5-8-2-9(6-11)4-10(3-8)7-11/h5-10H2,1-4H3;10H,4-9H2,1-3H3;9-10H,3-8H2,1-2H3;8-10H,2-7H2,1H3.
What are the key properties of 1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane?
1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane has a molecular weight of 685.22 g/mol, XLogP of 15.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane is sourced from PubChem (CID 158375543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).