2,4-ditert-butyladamantane-2,4-diol

C18H32O2 — CID 546662

IUPAC2,4-ditert-butyladamantane-2,4-diol
SMILESCC(C)(C)C1(O)C2CC3CC(C2)C(O)(C(C)(C)C)C1C3
InChIInChI=1S/C18H32O2/c1-15(2,3)17(19)12-7-11-8-13(10-12)18(20,14(17)9-11)16(4,5)6/h11-14,19-20H,7-10H2,1-6H3
InChIKeyIBDHNIMMPKSHAS-UHFFFAOYSA-N
MW280.45 g/mol
LogP3.61
Rot. Bonds

About 2,4-ditert-butyladamantane-2,4-diol

2,4-ditert-butyladamantane-2,4-diol (PubChem CID 546662) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2,4-ditert-butyladamantane-2,4-diol.

Molecular Properties

Compound Name2,4-ditert-butyladamantane-2,4-diol
PubChem CID546662
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name2,4-ditert-butyladamantane-2,4-diol
SMILESCC(C)(C)C1(O)C2CC3CC(C2)C(O)(C(C)(C)C)C1C3
InChIInChI=1S/C18H32O2/c1-15(2,3)17(19)12-7-11-8-13(10-12)18(20,14(17)9-11)16(4,5)6/h11-14,19-20H,7-10H2,1-6H3
InChIKeyIBDHNIMMPKSHAS-UHFFFAOYSA-N
XLogP3.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyladamantane-2,4-diol?
The IUPAC name of 2,4-ditert-butyladamantane-2,4-diol (CID 546662) is 2,4-ditert-butyladamantane-2,4-diol.
What is the SMILES notation for 2,4-ditert-butyladamantane-2,4-diol?
The canonical SMILES for 2,4-ditert-butyladamantane-2,4-diol is CC(C)(C)C1(O)C2CC3CC(C2)C(O)(C(C)(C)C)C1C3.
What is the InChIKey of 2,4-ditert-butyladamantane-2,4-diol?
The InChIKey is IBDHNIMMPKSHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-15(2,3)17(19)12-7-11-8-13(10-12)18(20,14(17)9-11)16(4,5)6/h11-14,19-20H,7-10H2,1-6H3.
What are the key properties of 2,4-ditert-butyladamantane-2,4-diol?
2,4-ditert-butyladamantane-2,4-diol has a molecular weight of 280.45 g/mol, XLogP of 3.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyladamantane-2,4-diol is sourced from PubChem (CID 546662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).