bis(1-adamantyl)methanone

C21H30O — CID 10709231

IUPACbis(1-adamantyl)methanone
SMILESO=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyRGWHHWWMFUXNAX-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.99
Rot. Bonds2

About bis(1-adamantyl)methanone

bis(1-adamantyl)methanone (PubChem CID 10709231) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is bis(1-adamantyl)methanone.

Molecular Properties

Compound Namebis(1-adamantyl)methanone
PubChem CID10709231
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Namebis(1-adamantyl)methanone
SMILESO=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyRGWHHWWMFUXNAX-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)methanone?
The IUPAC name of bis(1-adamantyl)methanone (CID 10709231) is bis(1-adamantyl)methanone.
What is the SMILES notation for bis(1-adamantyl)methanone?
The canonical SMILES for bis(1-adamantyl)methanone is O=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis(1-adamantyl)methanone?
The InChIKey is RGWHHWWMFUXNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2.
What are the key properties of bis(1-adamantyl)methanone?
bis(1-adamantyl)methanone has a molecular weight of 298.47 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)methanone is sourced from PubChem (CID 10709231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).