4-amino-3-methylheptadecan-5-one

C18H37NO — CID 116552832

IUPAC4-amino-3-methylheptadecan-5-one
SMILESCCCCCCCCCCCCC(=O)C(N)C(C)CC
InChIInChI=1S/C18H37NO/c1-4-6-7-8-9-10-11-12-13-14-15-17(20)18(19)16(3)5-2/h16,18H,4-15,19H2,1-3H3
InChIKeySTAQEOYYDZYKPF-UHFFFAOYSA-N
MW283.50 g/mol
LogP5.24
Rot. Bonds14

About 4-amino-3-methylheptadecan-5-one

4-amino-3-methylheptadecan-5-one (PubChem CID 116552832) has the molecular formula C18H37NO and a molecular weight of 283.50 g/mol. Its IUPAC name is 4-amino-3-methylheptadecan-5-one.

Molecular Properties

Compound Name4-amino-3-methylheptadecan-5-one
PubChem CID116552832
Molecular FormulaC18H37NO
Molecular Weight283.50 g/mol
Exact Mass283.29
IUPAC Name4-amino-3-methylheptadecan-5-one
SMILESCCCCCCCCCCCCC(=O)C(N)C(C)CC
InChIInChI=1S/C18H37NO/c1-4-6-7-8-9-10-11-12-13-14-15-17(20)18(19)16(3)5-2/h16,18H,4-15,19H2,1-3H3
InChIKeySTAQEOYYDZYKPF-UHFFFAOYSA-N
XLogP5.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-amino-16-methyltriacontane-14,17-dione
CID 175604628
(2-amino-3-methylpentanoyl) hexadecaneperoxoate
CID 140514033
tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
dodecyl (2S)-2-amino-3-methylpentanoate
CID 88628969
2-amino-3-methyldodecan-4-one
CID 116612115
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947
(2S)-2-amino-3-methyl-N-octadecylpentanamide
CID 58604652
sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride
CID 174767625
4-amino-2-methyltetradecan-5-one
CID 116553430
methyl 2-methyl-3-oxododecanoate
CID 86063741
4-amino-5-oxo-3-tetradecanoyloctadecanamide
CID 175156967

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methylheptadecan-5-one?
The IUPAC name of 4-amino-3-methylheptadecan-5-one (CID 116552832) is 4-amino-3-methylheptadecan-5-one.
What is the SMILES notation for 4-amino-3-methylheptadecan-5-one?
The canonical SMILES for 4-amino-3-methylheptadecan-5-one is CCCCCCCCCCCCC(=O)C(N)C(C)CC.
What is the InChIKey of 4-amino-3-methylheptadecan-5-one?
The InChIKey is STAQEOYYDZYKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO/c1-4-6-7-8-9-10-11-12-13-14-15-17(20)18(19)16(3)5-2/h16,18H,4-15,19H2,1-3H3.
What are the key properties of 4-amino-3-methylheptadecan-5-one?
4-amino-3-methylheptadecan-5-one has a molecular weight of 283.50 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methylheptadecan-5-one is sourced from PubChem (CID 116552832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).