1-(2-adamantyl)butan-1-one

C14H22O — CID 114962265

IUPAC1-(2-adamantyl)butan-1-one
SMILESCCCC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H22O/c1-2-3-13(15)14-11-5-9-4-10(7-11)8-12(14)6-9/h9-12,14H,2-8H2,1H3
InChIKeyHPXZBJZMVBDDIJ-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.43
Rot. Bonds3

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

1-(2-adamantyl)butan-1-one (PubChem CID 114962265) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(2-adamantyl)butan-1-one.

Molecular Properties

Compound Name1-(2-adamantyl)butan-1-one
PubChem CID114962265
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-(2-adamantyl)butan-1-one
SMILESCCCC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H22O/c1-2-3-13(15)14-11-5-9-4-10(7-11)8-12(14)6-9/h9-12,14H,2-8H2,1H3
InChIKeyHPXZBJZMVBDDIJ-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-propyladamantane-2-carboxamide
CID 78913673
1,2-bis(2-adamantyl)ethane-1,2-dione
CID 101080839
1-(2-adamantyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811939
1-(2-adamantyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)ethanone bromide
CID 154574133
N-butyl-N-ethyladamantane-2-carboxamide
CID 86910306
2-[adamantane-2-carbonyl(propyl)amino]acetic acid
CID 81096544
ethyl 2-(2-adamantyl)prop-2-enoate
CID 66912559
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
2-butanoylcyclopentane-1,3-dione
CID 18504539
1-[4-(adamantane-2-carbonyl)piperazin-1-yl]ethanone
CID 4786894
1-(3-aminocyclobutyl)butan-1-one
CID 116917645
1-(2-adamantyl)-2-(4-iodophenyl)ethanone
CID 114974203

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)butan-1-one?
The IUPAC name of 1-(2-adamantyl)butan-1-one (CID 114962265) is 1-(2-adamantyl)butan-1-one.
What is the SMILES notation for 1-(2-adamantyl)butan-1-one?
The canonical SMILES for 1-(2-adamantyl)butan-1-one is CCCC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)butan-1-one?
The InChIKey is HPXZBJZMVBDDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-2-3-13(15)14-11-5-9-4-10(7-11)8-12(14)6-9/h9-12,14H,2-8H2,1H3.
What are the key properties of 1-(2-adamantyl)butan-1-one?
1-(2-adamantyl)butan-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)butan-1-one is sourced from PubChem (CID 114962265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).