3-(butylamino)cyclohex-2-en-1-one

C10H17NO — CID 14396537

IUPAC3-(butylamino)cyclohex-2-en-1-one
SMILESCCCCNC1=CC(=O)CCC1
InChIInChI=1S/C10H17NO/c1-2-3-7-11-9-5-4-6-10(12)8-9/h8,11H,2-7H2,1H3
InChIKeyVURPBKAPXPIGHO-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.01
Rot. Bonds4

About 3-(butylamino)cyclohex-2-en-1-one

3-(butylamino)cyclohex-2-en-1-one (PubChem CID 14396537) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-(butylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(butylamino)cyclohex-2-en-1-one
PubChem CID14396537
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-(butylamino)cyclohex-2-en-1-one
SMILESCCCCNC1=CC(=O)CCC1
InChIInChI=1S/C10H17NO/c1-2-3-7-11-9-5-4-6-10(12)8-9/h8,11H,2-7H2,1H3
InChIKeyVURPBKAPXPIGHO-UHFFFAOYSA-N
XLogP2.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)cyclohex-2-en-1-one?
The IUPAC name of 3-(butylamino)cyclohex-2-en-1-one (CID 14396537) is 3-(butylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(butylamino)cyclohex-2-en-1-one?
The canonical SMILES for 3-(butylamino)cyclohex-2-en-1-one is CCCCNC1=CC(=O)CCC1.
What is the InChIKey of 3-(butylamino)cyclohex-2-en-1-one?
The InChIKey is VURPBKAPXPIGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-3-7-11-9-5-4-6-10(12)8-9/h8,11H,2-7H2,1H3.
What are the key properties of 3-(butylamino)cyclohex-2-en-1-one?
3-(butylamino)cyclohex-2-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 14396537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).