4-aminotridec-1-en-3-one

C13H25NO — CID 168863817

IUPAC4-aminotridec-1-en-3-one
SMILESC=CC(=O)C(N)CCCCCCCCC
InChIInChI=1S/C13H25NO/c1-3-5-6-7-8-9-10-11-12(14)13(15)4-2/h4,12H,2-3,5-11,14H2,1H3
InChIKeyXRBHGYUVKKGMKC-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.21
Rot. Bonds10

About 4-aminotridec-1-en-3-one

4-aminotridec-1-en-3-one (PubChem CID 168863817) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-aminotridec-1-en-3-one.

Molecular Properties

Compound Name4-aminotridec-1-en-3-one
PubChem CID168863817
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name4-aminotridec-1-en-3-one
SMILESC=CC(=O)C(N)CCCCCCCCC
InChIInChI=1S/C13H25NO/c1-3-5-6-7-8-9-10-11-12(14)13(15)4-2/h4,12H,2-3,5-11,14H2,1H3
InChIKeyXRBHGYUVKKGMKC-UHFFFAOYSA-N
XLogP3.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-aminononadec-1-en-3-one
CID 141408197
2-aminodecanoic acid;prop-2-enoic acid
CID 160700626
7-amino-2-prop-2-enoyldodecanoic acid
CID 175183655
4-methylnon-1-en-3-one
CID 24974485
4-(3-oxoundec-1-en-4-yloxy)undec-1-en-3-one
CID 140975481
(2S)-2-aminododecanoic acid
CID 10560640
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminohexadecanoic acid;azane
CID 175267671
2-aminododecanamide;hydrochloride
CID 14881390
4-amino-7-methoxyhept-1-en-3-one
CID 116593727
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444

Frequently Asked Questions

What is the IUPAC name of 4-aminotridec-1-en-3-one?
The IUPAC name of 4-aminotridec-1-en-3-one (CID 168863817) is 4-aminotridec-1-en-3-one.
What is the SMILES notation for 4-aminotridec-1-en-3-one?
The canonical SMILES for 4-aminotridec-1-en-3-one is C=CC(=O)C(N)CCCCCCCCC.
What is the InChIKey of 4-aminotridec-1-en-3-one?
The InChIKey is XRBHGYUVKKGMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-3-5-6-7-8-9-10-11-12(14)13(15)4-2/h4,12H,2-3,5-11,14H2,1H3.
What are the key properties of 4-aminotridec-1-en-3-one?
4-aminotridec-1-en-3-one has a molecular weight of 211.35 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminotridec-1-en-3-one is sourced from PubChem (CID 168863817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).