4-aminododec-1-yn-5-one

C12H21NO — CID 116606528

IUPAC4-aminododec-1-yn-5-one
SMILESC#CCC(N)C(=O)CCCCCCC
InChIInChI=1S/C12H21NO/c1-3-5-6-7-8-10-12(14)11(13)9-4-2/h2,11H,3,5-10,13H2,1H3
InChIKeyRMRBURCWSHJCBF-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.27
Rot. Bonds8

About 4-aminododec-1-yn-5-one

4-aminododec-1-yn-5-one (PubChem CID 116606528) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-aminododec-1-yn-5-one.

Molecular Properties

Compound Name4-aminododec-1-yn-5-one
PubChem CID116606528
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-aminododec-1-yn-5-one
SMILESC#CCC(N)C(=O)CCCCCCC
InChIInChI=1S/C12H21NO/c1-3-5-6-7-8-10-12(14)11(13)9-4-2/h2,11H,3,5-10,13H2,1H3
InChIKeyRMRBURCWSHJCBF-UHFFFAOYSA-N
XLogP2.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.27
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

2-amino-1-hydroxyoctadecan-3-one
CID 631
(2S)-1,2-diaminotetradecan-3-one
CID 94859791
(2R)-2-amino-1-hydroxyoctadecan-3-one;hydrochloride
CID 56846070
4-amino-1-propylsulfonylhept-6-yn-3-one
CID 106736855
19-aminooctatriacontane-18,21-dione
CID 163964320
4-amino-2-methyltetradecan-5-one
CID 116553430
4-aminotetradec-1-en-5-one
CID 116606806
(2S)-2,5-diamino-6-oxohenicosanoic acid
CID 22792812
2,4-diamino-5-oxodecanoic acid
CID 138595877
(2S)-2-amino-N-propylpent-4-ynamide
CID 82668022
trisodium;1,2-diaminooctadecan-3-one;triacetate
CID 173291245
2-amino-3-methyldodecan-4-one
CID 116612115

Frequently Asked Questions

What is the IUPAC name of 4-aminododec-1-yn-5-one?
The IUPAC name of 4-aminododec-1-yn-5-one (CID 116606528) is 4-aminododec-1-yn-5-one.
What is the SMILES notation for 4-aminododec-1-yn-5-one?
The canonical SMILES for 4-aminododec-1-yn-5-one is C#CCC(N)C(=O)CCCCCCC.
What is the InChIKey of 4-aminododec-1-yn-5-one?
The InChIKey is RMRBURCWSHJCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-5-6-7-8-10-12(14)11(13)9-4-2/h2,11H,3,5-10,13H2,1H3.
What are the key properties of 4-aminododec-1-yn-5-one?
4-aminododec-1-yn-5-one has a molecular weight of 195.31 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminododec-1-yn-5-one is sourced from PubChem (CID 116606528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).