1-(1-adamantyl)hexan-2-one

C16H26O — CID 12619335

IUPAC1-(1-adamantyl)hexan-2-one
SMILESCCCCC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O/c1-2-3-4-15(17)11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3
InChIKeyRTTLWZPFGRLUEC-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.35
Rot. Bonds5

About 1-(1-adamantyl)hexan-2-one

1-(1-adamantyl)hexan-2-one (PubChem CID 12619335) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1-(1-adamantyl)hexan-2-one.

Molecular Properties

Compound Name1-(1-adamantyl)hexan-2-one
PubChem CID12619335
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1-(1-adamantyl)hexan-2-one
SMILESCCCCC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O/c1-2-3-4-15(17)11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3
InChIKeyRTTLWZPFGRLUEC-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-adamantyl)nonan-2-one
CID 114966533
1-(1-adamantyl)pentan-1-one
CID 526927
1-(1-adamantyl)propan-2-one;methane
CID 157057031
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)-3-isocyanopropan-2-one
CID 160962288
1-(1-adamantyl)hexadecan-1-one
CID 68814604
4-(1-adamantyl)nonan-5-one
CID 585196
1-adamantyl 3-oxooctadecanoate
CID 175526867
1-hexyladamantane
CID 585171
N-(1-adamantyl)hexanamide
CID 4687392
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione
CID 158171057
N-(1-adamantylmethyl)-N-methylbutanamide
CID 60682666

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)hexan-2-one?
The IUPAC name of 1-(1-adamantyl)hexan-2-one (CID 12619335) is 1-(1-adamantyl)hexan-2-one.
What is the SMILES notation for 1-(1-adamantyl)hexan-2-one?
The canonical SMILES for 1-(1-adamantyl)hexan-2-one is CCCCC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)hexan-2-one?
The InChIKey is RTTLWZPFGRLUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-2-3-4-15(17)11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3.
What are the key properties of 1-(1-adamantyl)hexan-2-one?
1-(1-adamantyl)hexan-2-one has a molecular weight of 234.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)hexan-2-one is sourced from PubChem (CID 12619335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).