acetic acid;1-tert-butyladamantane

C16H28O2 — CID 66772325

IUPACacetic acid;1-tert-butyladamantane
SMILESCC(=O)O.CC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24.C2H4O2/c1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-2(3)4/h10-12H,4-9H2,1-3H3;1H3,(H,3,4)
InChIKeyCBKOBFDAVBYCFU-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.34
Rot. Bonds

About acetic acid;1-tert-butyladamantane

acetic acid;1-tert-butyladamantane (PubChem CID 66772325) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is acetic acid;1-tert-butyladamantane.

Molecular Properties

Compound Nameacetic acid;1-tert-butyladamantane
PubChem CID66772325
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameacetic acid;1-tert-butyladamantane
SMILESCC(=O)O.CC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24.C2H4O2/c1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-2(3)4/h10-12H,4-9H2,1-3H3;1H3,(H,3,4)
InChIKeyCBKOBFDAVBYCFU-UHFFFAOYSA-N
XLogP4.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-tert-butyladamantane?
The IUPAC name of acetic acid;1-tert-butyladamantane (CID 66772325) is acetic acid;1-tert-butyladamantane.
What is the SMILES notation for acetic acid;1-tert-butyladamantane?
The canonical SMILES for acetic acid;1-tert-butyladamantane is CC(=O)O.CC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of acetic acid;1-tert-butyladamantane?
The InChIKey is CBKOBFDAVBYCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24.C2H4O2/c1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-2(3)4/h10-12H,4-9H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-tert-butyladamantane?
acetic acid;1-tert-butyladamantane has a molecular weight of 252.40 g/mol, XLogP of 4.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-tert-butyladamantane is sourced from PubChem (CID 66772325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).