1,4,4-trimethyladamantane

C13H22 — CID 123338227

IUPAC1,4,4-trimethyladamantane
SMILESCC12CC3CC(C1)C(C)(C)C(C3)C2
InChIInChI=1S/C13H22/c1-12(2)10-4-9-5-11(12)8-13(3,6-9)7-10/h9-11H,4-8H2,1-3H3
InChIKeyPEQOUGCOFSEDSE-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.86
Rot. Bonds

About 1,4,4-trimethyladamantane

1,4,4-trimethyladamantane (PubChem CID 123338227) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1,4,4-trimethyladamantane.

Molecular Properties

Compound Name1,4,4-trimethyladamantane
PubChem CID123338227
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1,4,4-trimethyladamantane
SMILESCC12CC3CC(C1)C(C)(C)C(C3)C2
InChIInChI=1S/C13H22/c1-12(2)10-4-9-5-11(12)8-13(3,6-9)7-10/h9-11H,4-8H2,1-3H3
InChIKeyPEQOUGCOFSEDSE-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

adamantane;1-methyladamantane
CID 53425859
2,2-dimethyladamantane;ethane
CID 91483373
1-methyltetracyclo[5.3.1.03,9.05,9]undecane
CID 23551663
11,11-dimethyltetracyclo[5.3.1.03,9.05,9]undecane
CID 162243036
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
CID 158375543
(3R,5S)-1-methyl-4-methylideneadamantane
CID 10034924
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734607
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
CID 178032656
CID 178032656
5-methyladamantane-2-carbonitrile
CID 58192708
(1,2-dimethyl-2-adamantyl)phosphane
CID 68592204

Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethyladamantane?
The IUPAC name of 1,4,4-trimethyladamantane (CID 123338227) is 1,4,4-trimethyladamantane.
What is the SMILES notation for 1,4,4-trimethyladamantane?
The canonical SMILES for 1,4,4-trimethyladamantane is CC12CC3CC(C1)C(C)(C)C(C3)C2.
What is the InChIKey of 1,4,4-trimethyladamantane?
The InChIKey is PEQOUGCOFSEDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-12(2)10-4-9-5-11(12)8-13(3,6-9)7-10/h9-11H,4-8H2,1-3H3.
What are the key properties of 1,4,4-trimethyladamantane?
1,4,4-trimethyladamantane has a molecular weight of 178.32 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyladamantane is sourced from PubChem (CID 123338227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).