ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one

C15H29NO — CID 154691811

IUPACethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC.CCCN(CC)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C13H23NO.C2H6/c1-5-7-14(6-2)11-8-12(15)10-13(3,4)9-11;1-2/h8H,5-7,9-10H2,1-4H3;1-2H3
InChIKeyFTBMRDBRSXDFCF-UHFFFAOYSA-N
MW239.40 g/mol
LogP4.02
Rot. Bonds4

About ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one

ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 154691811) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Nameethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID154691811
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Nameethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC.CCCN(CC)C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C13H23NO.C2H6/c1-5-7-14(6-2)11-8-12(15)10-13(3,4)9-11;1-2/h8H,5-7,9-10H2,1-4H3;1-2H3
InChIKeyFTBMRDBRSXDFCF-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one (CID 154691811) is ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one is CC.CCCN(CC)C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FTBMRDBRSXDFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO.C2H6/c1-5-7-14(6-2)11-8-12(15)10-13(3,4)9-11;1-2/h8H,5-7,9-10H2,1-4H3;1-2H3.
What are the key properties of ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one?
ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 239.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[ethyl(propyl)amino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 154691811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).