1-amino-3-methyloctadecan-6-one

C19H39NO — CID 116581699

IUPAC1-amino-3-methyloctadecan-6-one
SMILESCCCCCCCCCCCCC(=O)CCC(C)CCN
InChIInChI=1S/C19H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-19(21)15-14-18(2)16-17-20/h18H,3-17,20H2,1-2H3
InChIKeyGYLDHLKTAGWBHK-UHFFFAOYSA-N
MW297.53 g/mol
LogP5.63
Rot. Bonds16

About 1-amino-3-methyloctadecan-6-one

1-amino-3-methyloctadecan-6-one (PubChem CID 116581699) has the molecular formula C19H39NO and a molecular weight of 297.53 g/mol. Its IUPAC name is 1-amino-3-methyloctadecan-6-one.

Molecular Properties

Compound Name1-amino-3-methyloctadecan-6-one
PubChem CID116581699
Molecular FormulaC19H39NO
Molecular Weight297.53 g/mol
Exact Mass297.30
IUPAC Name1-amino-3-methyloctadecan-6-one
SMILESCCCCCCCCCCCCC(=O)CCC(C)CCN
InChIInChI=1S/C19H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-19(21)15-14-18(2)16-17-20/h18H,3-17,20H2,1-2H3
InChIKeyGYLDHLKTAGWBHK-UHFFFAOYSA-N
XLogP5.63
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.53
LogP ≤ 55.63
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

1-amino-2-methyltetradecan-5-one
CID 116607429
9-amino-7-methylnonan-4-one
CID 116581538
2-methyltetradecan-5-one
CID 19931308
3-methylpentadecan-1-amine
CID 57147657
2-chlorohexadecan-5-one
CID 174534085
2-chlorotetradecan-5-one
CID 174533652
nonatriacontane-8,29-dione
CID 150237018
nonadecan-7-one
CID 12913434
pentacosane-7,19-dione
CID 139254510
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methyloctadecan-6-one?
The IUPAC name of 1-amino-3-methyloctadecan-6-one (CID 116581699) is 1-amino-3-methyloctadecan-6-one.
What is the SMILES notation for 1-amino-3-methyloctadecan-6-one?
The canonical SMILES for 1-amino-3-methyloctadecan-6-one is CCCCCCCCCCCCC(=O)CCC(C)CCN.
What is the InChIKey of 1-amino-3-methyloctadecan-6-one?
The InChIKey is GYLDHLKTAGWBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-19(21)15-14-18(2)16-17-20/h18H,3-17,20H2,1-2H3.
What are the key properties of 1-amino-3-methyloctadecan-6-one?
1-amino-3-methyloctadecan-6-one has a molecular weight of 297.53 g/mol, XLogP of 5.63, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methyloctadecan-6-one is sourced from PubChem (CID 116581699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).