1-(methylamino)oct-7-yn-3-one

C9H15NO — CID 116561124

IUPAC1-(methylamino)oct-7-yn-3-one
SMILESC#CCCCC(=O)CCNC
InChIInChI=1S/C9H15NO/c1-3-4-5-6-9(11)7-8-10-2/h1,10H,4-8H2,2H3
InChIKeyKFCKEAYRVXGRMX-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.97
Rot. Bonds6

About 1-(methylamino)oct-7-yn-3-one

1-(methylamino)oct-7-yn-3-one (PubChem CID 116561124) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-(methylamino)oct-7-yn-3-one.

Molecular Properties

Compound Name1-(methylamino)oct-7-yn-3-one
PubChem CID116561124
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-(methylamino)oct-7-yn-3-one
SMILESC#CCCCC(=O)CCNC
InChIInChI=1S/C9H15NO/c1-3-4-5-6-9(11)7-8-10-2/h1,10H,4-8H2,2H3
InChIKeyKFCKEAYRVXGRMX-UHFFFAOYSA-N
XLogP0.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromohept-6-yn-2-one
CID 46180062
1-aminonon-8-yn-4-one
CID 116553278
1-(methylamino)nonan-3-one
CID 116561157
1-aminodec-9-yn-5-one
CID 116571970
N-methylpent-4-yn-1-amine;hydrochloride
CID 119099161
nonadec-18-yn-8-one
CID 142782006
N-methylhept-6-yn-1-amine
CID 64502555
1-bromooct-7-yn-2-one
CID 46180063
1-(2-methoxyethoxy)oct-7-yn-3-one
CID 102927462
dec-1-en-9-yn-5-one
CID 14265374
1-methylsulfonylhept-6-yn-2-one
CID 115798471
N-methylbut-3-yn-1-amine
CID 12623598

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)oct-7-yn-3-one?
The IUPAC name of 1-(methylamino)oct-7-yn-3-one (CID 116561124) is 1-(methylamino)oct-7-yn-3-one.
What is the SMILES notation for 1-(methylamino)oct-7-yn-3-one?
The canonical SMILES for 1-(methylamino)oct-7-yn-3-one is C#CCCCC(=O)CCNC.
What is the InChIKey of 1-(methylamino)oct-7-yn-3-one?
The InChIKey is KFCKEAYRVXGRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-4-5-6-9(11)7-8-10-2/h1,10H,4-8H2,2H3.
What are the key properties of 1-(methylamino)oct-7-yn-3-one?
1-(methylamino)oct-7-yn-3-one has a molecular weight of 153.22 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)oct-7-yn-3-one is sourced from PubChem (CID 116561124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).