2,4,9-trimethyladamantane

C13H22 — CID 140700120

IUPAC2,4,9-trimethyladamantane
SMILESCC1C2CC3CC1C(C)C(C3)C2C
InChIInChI=1S/C13H22/c1-7-11-4-10-5-12(7)9(3)13(6-10)8(11)2/h7-13H,4-6H2,1-3H3
InChIKeySENRZYXNBQEZHK-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.57
Rot. Bonds

About 2,4,9-trimethyladamantane

2,4,9-trimethyladamantane (PubChem CID 140700120) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2,4,9-trimethyladamantane.

Molecular Properties

Compound Name2,4,9-trimethyladamantane
PubChem CID140700120
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2,4,9-trimethyladamantane
SMILESCC1C2CC3CC1C(C)C(C3)C2C
InChIInChI=1S/C13H22/c1-7-11-4-10-5-12(7)9(3)13(6-10)8(11)2/h7-13H,4-6H2,1-3H3
InChIKeySENRZYXNBQEZHK-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane
CID 163604694
ethane;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 91434011
2,3-dimethylbicyclo[2.1.0]pentane
CID 91187762
4-methyladamantan-2-ol
CID 590471
ethane;2,4,6-trimethylbicyclo[3.1.1]heptane
CID 143259868
ethane;2-methyladamantane
CID 90765849
adamantane;ethane
CID 90892828
azane;5-methylbicyclo[2.1.0]pentane
CID 68525999
(1R,2R)-3-cyclopropyl-2-methylbicyclo[3.1.0]hexane
CID 163692624
(3R)-2,3-dimethylbicyclo[3.1.1]heptane
CID 143253423
pentacyclo[9.5.1.13,9.15,15.17,13]icosane
CID 86001136
(2R,3S)-2,3-dimethylbicyclo[3.1.1]heptane;ethane
CID 144841146

Frequently Asked Questions

What is the IUPAC name of 2,4,9-trimethyladamantane?
The IUPAC name of 2,4,9-trimethyladamantane (CID 140700120) is 2,4,9-trimethyladamantane.
What is the SMILES notation for 2,4,9-trimethyladamantane?
The canonical SMILES for 2,4,9-trimethyladamantane is CC1C2CC3CC1C(C)C(C3)C2C.
What is the InChIKey of 2,4,9-trimethyladamantane?
The InChIKey is SENRZYXNBQEZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-7-11-4-10-5-12(7)9(3)13(6-10)8(11)2/h7-13H,4-6H2,1-3H3.
What are the key properties of 2,4,9-trimethyladamantane?
2,4,9-trimethyladamantane has a molecular weight of 178.32 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,9-trimethyladamantane is sourced from PubChem (CID 140700120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).