1-(3-propan-2-yl-1-adamantyl)propan-1-one

C16H26O — CID 12659808

IUPAC1-(3-propan-2-yl-1-adamantyl)propan-1-one
SMILESCCC(=O)C12CC3CC(C1)CC(C(C)C)(C3)C2
InChIInChI=1S/C16H26O/c1-4-14(17)16-8-12-5-13(9-16)7-15(6-12,10-16)11(2)3/h11-13H,4-10H2,1-3H3
InChIKeyDFTRSZMZEZEJII-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.21
Rot. Bonds3

About 1-(3-propan-2-yl-1-adamantyl)propan-1-one

1-(3-propan-2-yl-1-adamantyl)propan-1-one (PubChem CID 12659808) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1-(3-propan-2-yl-1-adamantyl)propan-1-one.

Molecular Properties

Compound Name1-(3-propan-2-yl-1-adamantyl)propan-1-one
PubChem CID12659808
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1-(3-propan-2-yl-1-adamantyl)propan-1-one
SMILESCCC(=O)C12CC3CC(C1)CC(C(C)C)(C3)C2
InChIInChI=1S/C16H26O/c1-4-14(17)16-8-12-5-13(9-16)7-15(6-12,10-16)11(2)3/h11-13H,4-10H2,1-3H3
InChIKeyDFTRSZMZEZEJII-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yl-1-adamantyl)propan-1-one?
The IUPAC name of 1-(3-propan-2-yl-1-adamantyl)propan-1-one (CID 12659808) is 1-(3-propan-2-yl-1-adamantyl)propan-1-one.
What is the SMILES notation for 1-(3-propan-2-yl-1-adamantyl)propan-1-one?
The canonical SMILES for 1-(3-propan-2-yl-1-adamantyl)propan-1-one is CCC(=O)C12CC3CC(C1)CC(C(C)C)(C3)C2.
What is the InChIKey of 1-(3-propan-2-yl-1-adamantyl)propan-1-one?
The InChIKey is DFTRSZMZEZEJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-4-14(17)16-8-12-5-13(9-16)7-15(6-12,10-16)11(2)3/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-(3-propan-2-yl-1-adamantyl)propan-1-one?
1-(3-propan-2-yl-1-adamantyl)propan-1-one has a molecular weight of 234.38 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yl-1-adamantyl)propan-1-one is sourced from PubChem (CID 12659808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).