1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one

C17H24O — CID 79986474

IUPAC1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one
SMILESC#CCCC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H24O/c1-4-5-6-14(18)17-9-13-7-15(2,11-17)10-16(3,8-13)12-17/h1,13H,5-12H2,2-3H3
InChIKeyGTULKGALPHYYRL-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.97
Rot. Bonds3

About 1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one

1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one (PubChem CID 79986474) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one
PubChem CID79986474
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one
SMILESC#CCCC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H24O/c1-4-5-6-14(18)17-9-13-7-15(2,11-17)10-16(3,8-13)12-17/h1,13H,5-12H2,2-3H3
InChIKeyGTULKGALPHYYRL-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one
CID 79986938
1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-ol
CID 79986399
(3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide
CID 97170508
(3R,5R)-3,5-dimethyl-N-propyladamantane-1-carboxamide
CID 98075814
N'-ethyl-3,5-dimethyladamantane-1-carboximidamide
CID 79986725
(E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid
CID 141297619
3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid
CID 159939925
(3R,5S)-3,5-dimethyl-N-propan-2-yladamantane-1-carboxamide
CID 92532292
(3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171942276
N-[(2R)-1-hydroxypropan-2-yl]-3,5-dimethyladamantane-1-carboxamide
CID 79998676
methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate
CID 27194648
2-(3-bromothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)ethanone
CID 79995869

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one (CID 79986474) is 1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one is C#CCCC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one?
The InChIKey is GTULKGALPHYYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-4-5-6-14(18)17-9-13-7-15(2,11-17)10-16(3,8-13)12-17/h1,13H,5-12H2,2-3H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one?
1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one has a molecular weight of 244.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one is sourced from PubChem (CID 79986474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).