2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone

C19H30O — CID 114967613

IUPAC2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone
SMILESCC12CC3CC(C1)CC(C(=O)CC1CCCCC1)(C3)C2
InChIInChI=1S/C19H30O/c1-18-9-15-7-16(10-18)12-19(11-15,13-18)17(20)8-14-5-3-2-4-6-14/h14-16H,2-13H2,1H3
InChIKeyYUCKOXVWYHRBAC-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.13
Rot. Bonds3

About 2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone

2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone (PubChem CID 114967613) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone
PubChem CID114967613
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone
SMILESCC12CC3CC(C1)CC(C(=O)CC1CCCCC1)(C3)C2
InChIInChI=1S/C19H30O/c1-18-9-15-7-16(10-18)12-19(11-15,13-18)17(20)8-14-5-3-2-4-6-14/h14-16H,2-13H2,1H3
InChIKeyYUCKOXVWYHRBAC-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone?
The IUPAC name of 2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone (CID 114967613) is 2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone.
What is the SMILES notation for 2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone?
The canonical SMILES for 2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone is CC12CC3CC(C1)CC(C(=O)CC1CCCCC1)(C3)C2.
What is the InChIKey of 2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone?
The InChIKey is YUCKOXVWYHRBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-18-9-15-7-16(10-18)12-19(11-15,13-18)17(20)8-14-5-3-2-4-6-14/h14-16H,2-13H2,1H3.
What are the key properties of 2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone?
2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone has a molecular weight of 274.45 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone is sourced from PubChem (CID 114967613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).