2,4-di(propan-2-yl)adamantane-2,4-diol

C16H28O2 — CID 139814580

IUPAC2,4-di(propan-2-yl)adamantane-2,4-diol
SMILESCC(C)C1(O)C2CC3CC(C2)C(O)(C(C)C)C1C3
InChIInChI=1S/C16H28O2/c1-9(2)15(17)12-5-11-6-13(8-12)16(18,10(3)4)14(15)7-11/h9-14,17-18H,5-8H2,1-4H3
InChIKeyTXSHNRZBYMSEIF-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.83
Rot. Bonds2

About 2,4-di(propan-2-yl)adamantane-2,4-diol

2,4-di(propan-2-yl)adamantane-2,4-diol (PubChem CID 139814580) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)adamantane-2,4-diol.

Molecular Properties

Compound Name2,4-di(propan-2-yl)adamantane-2,4-diol
PubChem CID139814580
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2,4-di(propan-2-yl)adamantane-2,4-diol
SMILESCC(C)C1(O)C2CC3CC(C2)C(O)(C(C)C)C1C3
InChIInChI=1S/C16H28O2/c1-9(2)15(17)12-5-11-6-13(8-12)16(18,10(3)4)14(15)7-11/h9-14,17-18H,5-8H2,1-4H3
InChIKeyTXSHNRZBYMSEIF-UHFFFAOYSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)adamantane-2,4-diol?
The IUPAC name of 2,4-di(propan-2-yl)adamantane-2,4-diol (CID 139814580) is 2,4-di(propan-2-yl)adamantane-2,4-diol.
What is the SMILES notation for 2,4-di(propan-2-yl)adamantane-2,4-diol?
The canonical SMILES for 2,4-di(propan-2-yl)adamantane-2,4-diol is CC(C)C1(O)C2CC3CC(C2)C(O)(C(C)C)C1C3.
What is the InChIKey of 2,4-di(propan-2-yl)adamantane-2,4-diol?
The InChIKey is TXSHNRZBYMSEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-9(2)15(17)12-5-11-6-13(8-12)16(18,10(3)4)14(15)7-11/h9-14,17-18H,5-8H2,1-4H3.
What are the key properties of 2,4-di(propan-2-yl)adamantane-2,4-diol?
2,4-di(propan-2-yl)adamantane-2,4-diol has a molecular weight of 252.40 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)adamantane-2,4-diol is sourced from PubChem (CID 139814580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).