1-chloro-3,5,7-trimethyladamantane

C13H21Cl — CID 15584515

IUPAC1-chloro-3,5,7-trimethyladamantane
SMILESCC12CC3(C)CC(C)(C1)CC(Cl)(C2)C3
InChIInChI=1S/C13H21Cl/c1-10-4-11(2)6-12(3,5-10)9-13(14,7-10)8-11/h4-9H2,1-3H3
InChIKeyOGORHYWIGXHYKE-UHFFFAOYSA-N
MW212.76 g/mol
LogP4.36
Rot. Bonds

About 1-chloro-3,5,7-trimethyladamantane

1-chloro-3,5,7-trimethyladamantane (PubChem CID 15584515) has the molecular formula C13H21Cl and a molecular weight of 212.76 g/mol. Its IUPAC name is 1-chloro-3,5,7-trimethyladamantane.

Molecular Properties

Compound Name1-chloro-3,5,7-trimethyladamantane
PubChem CID15584515
Molecular FormulaC13H21Cl
Molecular Weight212.76 g/mol
Exact Mass212.13
IUPAC Name1-chloro-3,5,7-trimethyladamantane
SMILESCC12CC3(C)CC(C)(C1)CC(Cl)(C2)C3
InChIInChI=1S/C13H21Cl/c1-10-4-11(2)6-12(3,5-10)9-13(14,7-10)8-11/h4-9H2,1-3H3
InChIKeyOGORHYWIGXHYKE-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.76
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,5,7-trimethyladamantane?
The IUPAC name of 1-chloro-3,5,7-trimethyladamantane (CID 15584515) is 1-chloro-3,5,7-trimethyladamantane.
What is the SMILES notation for 1-chloro-3,5,7-trimethyladamantane?
The canonical SMILES for 1-chloro-3,5,7-trimethyladamantane is CC12CC3(C)CC(C)(C1)CC(Cl)(C2)C3.
What is the InChIKey of 1-chloro-3,5,7-trimethyladamantane?
The InChIKey is OGORHYWIGXHYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl/c1-10-4-11(2)6-12(3,5-10)9-13(14,7-10)8-11/h4-9H2,1-3H3.
What are the key properties of 1-chloro-3,5,7-trimethyladamantane?
1-chloro-3,5,7-trimethyladamantane has a molecular weight of 212.76 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,5,7-trimethyladamantane is sourced from PubChem (CID 15584515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).