1-(propan-2-ylamino)oct-6-yn-3-one

C11H19NO — CID 116556591

IUPAC1-(propan-2-ylamino)oct-6-yn-3-one
SMILESCC#CCCC(=O)CCNC(C)C
InChIInChI=1S/C11H19NO/c1-4-5-6-7-11(13)8-9-12-10(2)3/h10,12H,6-9H2,1-3H3
InChIKeyLGETWKZZPPJPCH-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.75
Rot. Bonds6

About 1-(propan-2-ylamino)oct-6-yn-3-one

1-(propan-2-ylamino)oct-6-yn-3-one (PubChem CID 116556591) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(propan-2-ylamino)oct-6-yn-3-one.

Molecular Properties

Compound Name1-(propan-2-ylamino)oct-6-yn-3-one
PubChem CID116556591
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-(propan-2-ylamino)oct-6-yn-3-one
SMILESCC#CCCC(=O)CCNC(C)C
InChIInChI=1S/C11H19NO/c1-4-5-6-7-11(13)8-9-12-10(2)3/h10,12H,6-9H2,1-3H3
InChIKeyLGETWKZZPPJPCH-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-aminodec-8-yn-5-one
CID 116571844
1-(propan-2-ylamino)heptan-3-one
CID 116556374
1-hydroxynon-7-yn-4-one
CID 106677619
2-methyloct-6-yn-3-one
CID 62310972
7,7,7-trifluoro-1-(propan-2-ylamino)heptan-3-one
CID 116556500
(E)-N-propan-2-ylnon-3-en-7-yn-1-amine
CID 104813633
3-(propan-2-ylamino)propanamide
CID 18768059
sodium 3-(propan-2-ylamino)propanoate
CID 102309270
3-(pent-3-ynylamino)butanoic acid
CID 116643865
1-(prop-2-ynylamino)hept-5-yn-2-one
CID 116589646
1-(propan-2-ylamino)hept-5-yn-2-ol
CID 104813059
methyl 3-(pent-3-ynylamino)butanoate
CID 116643964

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)oct-6-yn-3-one?
The IUPAC name of 1-(propan-2-ylamino)oct-6-yn-3-one (CID 116556591) is 1-(propan-2-ylamino)oct-6-yn-3-one.
What is the SMILES notation for 1-(propan-2-ylamino)oct-6-yn-3-one?
The canonical SMILES for 1-(propan-2-ylamino)oct-6-yn-3-one is CC#CCCC(=O)CCNC(C)C.
What is the InChIKey of 1-(propan-2-ylamino)oct-6-yn-3-one?
The InChIKey is LGETWKZZPPJPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-5-6-7-11(13)8-9-12-10(2)3/h10,12H,6-9H2,1-3H3.
What are the key properties of 1-(propan-2-ylamino)oct-6-yn-3-one?
1-(propan-2-ylamino)oct-6-yn-3-one has a molecular weight of 181.28 g/mol, XLogP of 1.75, 6 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-6-yn-3-one is sourced from PubChem (CID 116556591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).