2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone

C20H32O — CID 114976464

IUPAC2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone
SMILESCCC1CCCC(C(=O)CC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C20H32O/c1-2-14-4-3-5-18(9-14)19(21)13-20-10-15-6-16(11-20)8-17(7-15)12-20/h14-18H,2-13H2,1H3
InChIKeyYTMGPTJMNCOCOH-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.38
Rot. Bonds4

About 2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone

2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone (PubChem CID 114976464) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone
PubChem CID114976464
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone
SMILESCCC1CCCC(C(=O)CC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C20H32O/c1-2-14-4-3-5-18(9-14)19(21)13-20-10-15-6-16(11-20)8-17(7-15)12-20/h14-18H,2-13H2,1H3
InChIKeyYTMGPTJMNCOCOH-UHFFFAOYSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Friedelin
CID 91472
Friedelan-3-one
CID 244297
Methyl tricyclo(3.3.1.13,7)dec-1-yl ketone
CID 123126
1-(Adamantan-1-yl)propan-2-one
CID 3686351
Epifriedelin
CID 15559350
Mangiferursanone
CID 77227632
Friedelan-7-one
CID 167735
(4R,4aS,6aS,6bR,8aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 3001200
Putranjivadione
CID 21596176
(1S,4S,9S,10R,12S)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,13-dione
CID 118720309
(4aR,6aS,6aS,6bR,8aS,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one
CID 145954753
D:A-Friedooleanane-3,7-dione
CID 634915

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone?
The IUPAC name of 2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone (CID 114976464) is 2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone is CCC1CCCC(C(=O)CC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone?
The InChIKey is YTMGPTJMNCOCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O/c1-2-14-4-3-5-18(9-14)19(21)13-20-10-15-6-16(11-20)8-17(7-15)12-20/h14-18H,2-13H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone?
2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone has a molecular weight of 288.48 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(3-ethylcyclohexyl)ethanone is sourced from PubChem (CID 114976464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).