1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one

C18H35NO — CID 163691218

IUPAC1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC(CC1CCCCC1(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C18H35NO/c1-13(2)19-15(16(20)17(3,4)5)12-14-10-8-9-11-18(14,6)7/h13-15,19H,8-12H2,1-7H3
InChIKeyJTCKYHOPDIFWFD-UHFFFAOYSA-N
MW281.48 g/mol
LogP4.57
Rot. Bonds5

About 1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one

1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one (PubChem CID 163691218) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is 1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one
PubChem CID163691218
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC(CC1CCCCC1(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C18H35NO/c1-13(2)19-15(16(20)17(3,4)5)12-14-10-8-9-11-18(14,6)7/h13-15,19H,8-12H2,1-7H3
InChIKeyJTCKYHOPDIFWFD-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one?
The IUPAC name of 1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one (CID 163691218) is 1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for 1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for 1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one is CC(C)NC(CC1CCCCC1(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one?
The InChIKey is JTCKYHOPDIFWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO/c1-13(2)19-15(16(20)17(3,4)5)12-14-10-8-9-11-18(14,6)7/h13-15,19H,8-12H2,1-7H3.
What are the key properties of 1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one?
1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one has a molecular weight of 281.48 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylcyclohexyl)-4,4-dimethyl-2-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 163691218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).