1-(propan-2-ylamino)oct-7-en-3-one

C11H21NO — CID 116556489

IUPAC1-(propan-2-ylamino)oct-7-en-3-one
SMILESC=CCCCC(=O)CCNC(C)C
InChIInChI=1S/C11H21NO/c1-4-5-6-7-11(13)8-9-12-10(2)3/h4,10,12H,1,5-9H2,2-3H3
InChIKeyQGNGCUKLLMNXDR-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.30
Rot. Bonds8

About 1-(propan-2-ylamino)oct-7-en-3-one

1-(propan-2-ylamino)oct-7-en-3-one (PubChem CID 116556489) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 1-(propan-2-ylamino)oct-7-en-3-one.

Molecular Properties

Compound Name1-(propan-2-ylamino)oct-7-en-3-one
PubChem CID116556489
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name1-(propan-2-ylamino)oct-7-en-3-one
SMILESC=CCCCC(=O)CCNC(C)C
InChIInChI=1S/C11H21NO/c1-4-5-6-7-11(13)8-9-12-10(2)3/h4,10,12H,1,5-9H2,2-3H3
InChIKeyQGNGCUKLLMNXDR-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)oct-7-en-3-one?
The IUPAC name of 1-(propan-2-ylamino)oct-7-en-3-one (CID 116556489) is 1-(propan-2-ylamino)oct-7-en-3-one.
What is the SMILES notation for 1-(propan-2-ylamino)oct-7-en-3-one?
The canonical SMILES for 1-(propan-2-ylamino)oct-7-en-3-one is C=CCCCC(=O)CCNC(C)C.
What is the InChIKey of 1-(propan-2-ylamino)oct-7-en-3-one?
The InChIKey is QGNGCUKLLMNXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-4-5-6-7-11(13)8-9-12-10(2)3/h4,10,12H,1,5-9H2,2-3H3.
What are the key properties of 1-(propan-2-ylamino)oct-7-en-3-one?
1-(propan-2-ylamino)oct-7-en-3-one has a molecular weight of 183.29 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)oct-7-en-3-one is sourced from PubChem (CID 116556489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).