3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one

C18H28O — CID 79986938

IUPAC3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one
SMILESCC12CC3CC(C)(C1)CC(C(=O)CCC1CC1)(C3)C2
InChIInChI=1S/C18H28O/c1-16-7-14-8-17(2,10-16)12-18(9-14,11-16)15(19)6-5-13-3-4-13/h13-14H,3-12H2,1-2H3
InChIKeyGRVNGLBTENLZKE-UHFFFAOYSA-N
MW260.42 g/mol
LogP4.74
Rot. Bonds4

About 3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one

3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one (PubChem CID 79986938) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one
PubChem CID79986938
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one
SMILESCC12CC3CC(C)(C1)CC(C(=O)CCC1CC1)(C3)C2
InChIInChI=1S/C18H28O/c1-16-7-14-8-17(2,10-16)12-18(9-14,11-16)15(19)6-5-13-3-4-13/h13-14H,3-12H2,1-2H3
InChIKeyGRVNGLBTENLZKE-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one
CID 79986474
(3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide
CID 97170508
methyl 2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]acetate
CID 27194648
3,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)adamantane-1-carboxamide;hydrochloride
CID 119534060
(3R,5R)-3,5-dimethyl-N-propyladamantane-1-carboxamide
CID 98075814
(E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid
CID 141297619
N'-ethyl-3,5-dimethyladamantane-1-carboximidamide
CID 79986725
N-(3-chloro-2,2-dimethylpropyl)-3,5-dimethyladamantane-1-carboxamide
CID 115364559
2-cyclohexyl-1-(3-methyl-1-adamantyl)ethanone
CID 114967613
(3R,5S)-3,5-dimethyl-N-propan-2-yladamantane-1-carboxamide
CID 92532292
(3,5-dimethyl-1-adamantyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644766
N-[(2R)-1-hydroxypropan-2-yl]-3,5-dimethyladamantane-1-carboxamide
CID 79998676

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one?
The IUPAC name of 3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one (CID 79986938) is 3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one.
What is the SMILES notation for 3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one?
The canonical SMILES for 3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one is CC12CC3CC(C)(C1)CC(C(=O)CCC1CC1)(C3)C2.
What is the InChIKey of 3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one?
The InChIKey is GRVNGLBTENLZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-16-7-14-8-17(2,10-16)12-18(9-14,11-16)15(19)6-5-13-3-4-13/h13-14H,3-12H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one?
3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one has a molecular weight of 260.42 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one is sourced from PubChem (CID 79986938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).