(5S,7R)-1-tert-butyl-3-propan-2-yladamantane

C17H30 — CID 11806605

IUPAC(5S,7R)-1-tert-butyl-3-propan-2-yladamantane
SMILESCC(C)C12C[C@H]3C[C@@H](C1)CC(C(C)(C)C)(C3)C2
InChIInChI=1S/C17H30/c1-12(2)16-7-13-6-14(8-16)10-17(9-13,11-16)15(3,4)5/h12-14H,6-11H2,1-5H3/t13-,14+,16?,17?
InChIKeyQSKGGGRPEIGDMD-CBHXASLJSA-N
MW234.43 g/mol
LogP5.28
Rot. Bonds1

About (5S,7R)-1-tert-butyl-3-propan-2-yladamantane

(5S,7R)-1-tert-butyl-3-propan-2-yladamantane (PubChem CID 11806605) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is (5S,7R)-1-tert-butyl-3-propan-2-yladamantane.

Molecular Properties

Compound Name(5S,7R)-1-tert-butyl-3-propan-2-yladamantane
PubChem CID11806605
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name(5S,7R)-1-tert-butyl-3-propan-2-yladamantane
SMILESCC(C)C12C[C@H]3C[C@@H](C1)CC(C(C)(C)C)(C3)C2
InChIInChI=1S/C17H30/c1-12(2)16-7-13-6-14(8-16)10-17(9-13,11-16)15(3,4)5/h12-14H,6-11H2,1-5H3/t13-,14+,16?,17?
InChIKeyQSKGGGRPEIGDMD-CBHXASLJSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Adamantane
CID 9238
1,3-Dimethyladamantane
CID 12800
1,3,5-Trimethyladamantane
CID 136552
1-Methyladamantane
CID 136607
2-Methyladamantane
CID 136535
2-Ethyladamantane
CID 139758
1-Cyclohexyladamantane
CID 3770255
1,3,5,7-Tetramethyladamantane
CID 137155
1,1'-Biadamantane
CID 138028
2,2-Dimethyladamantane
CID 140578
2,2-Dicyclohexylbutane
CID 143221
2-Propyladamantane
CID 518952

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-1-tert-butyl-3-propan-2-yladamantane?
The IUPAC name of (5S,7R)-1-tert-butyl-3-propan-2-yladamantane (CID 11806605) is (5S,7R)-1-tert-butyl-3-propan-2-yladamantane.
What is the SMILES notation for (5S,7R)-1-tert-butyl-3-propan-2-yladamantane?
The canonical SMILES for (5S,7R)-1-tert-butyl-3-propan-2-yladamantane is CC(C)C12C[C@H]3C[C@@H](C1)CC(C(C)(C)C)(C3)C2.
What is the InChIKey of (5S,7R)-1-tert-butyl-3-propan-2-yladamantane?
The InChIKey is QSKGGGRPEIGDMD-CBHXASLJSA-N. The full InChI is InChI=1S/C17H30/c1-12(2)16-7-13-6-14(8-16)10-17(9-13,11-16)15(3,4)5/h12-14H,6-11H2,1-5H3/t13-,14+,16?,17?.
What are the key properties of (5S,7R)-1-tert-butyl-3-propan-2-yladamantane?
(5S,7R)-1-tert-butyl-3-propan-2-yladamantane has a molecular weight of 234.43 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-1-tert-butyl-3-propan-2-yladamantane is sourced from PubChem (CID 11806605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).