methyl 3,5,7-trimethyladamantane-1-carboxylate

C15H24O2 — CID 2835981

IUPACmethyl 3,5,7-trimethyladamantane-1-carboxylate
SMILESCOC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C15H24O2/c1-12-5-13(2)7-14(3,6-12)10-15(8-12,9-13)11(16)17-4/h5-10H2,1-4H3
InChIKeyLZOJSFBNPPJEQT-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.55
Rot. Bonds1

About methyl 3,5,7-trimethyladamantane-1-carboxylate

methyl 3,5,7-trimethyladamantane-1-carboxylate (PubChem CID 2835981) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl 3,5,7-trimethyladamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5,7-trimethyladamantane-1-carboxylate
PubChem CID2835981
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namemethyl 3,5,7-trimethyladamantane-1-carboxylate
SMILESCOC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C15H24O2/c1-12-5-13(2)7-14(3,6-12)10-15(8-12,9-13)11(16)17-4/h5-10H2,1-4H3
InChIKeyLZOJSFBNPPJEQT-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5,7-trimethyladamantane-1-carboxylate?
The IUPAC name of methyl 3,5,7-trimethyladamantane-1-carboxylate (CID 2835981) is methyl 3,5,7-trimethyladamantane-1-carboxylate.
What is the SMILES notation for methyl 3,5,7-trimethyladamantane-1-carboxylate?
The canonical SMILES for methyl 3,5,7-trimethyladamantane-1-carboxylate is COC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of methyl 3,5,7-trimethyladamantane-1-carboxylate?
The InChIKey is LZOJSFBNPPJEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-12-5-13(2)7-14(3,6-12)10-15(8-12,9-13)11(16)17-4/h5-10H2,1-4H3.
What are the key properties of methyl 3,5,7-trimethyladamantane-1-carboxylate?
methyl 3,5,7-trimethyladamantane-1-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,7-trimethyladamantane-1-carboxylate is sourced from PubChem (CID 2835981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).