(hexadecanoylamino) 6-methylheptanoate

C24H47NO3 — CID 88510507

IUPAC(hexadecanoylamino) 6-methylheptanoate
SMILESCCCCCCCCCCCCCCCC(=O)NOC(=O)CCCCC(C)C
InChIInChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(26)25-28-24(27)21-18-17-19-22(2)3/h22H,4-21H2,1-3H3,(H,25,26)
InChIKeyHQOTVBYYCZVOLN-UHFFFAOYSA-N
MW397.64 g/mol
LogP7.26
Rot. Bonds19

About (hexadecanoylamino) 6-methylheptanoate

(hexadecanoylamino) 6-methylheptanoate (PubChem CID 88510507) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is (hexadecanoylamino) 6-methylheptanoate.

Molecular Properties

Compound Name(hexadecanoylamino) 6-methylheptanoate
PubChem CID88510507
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Name(hexadecanoylamino) 6-methylheptanoate
SMILESCCCCCCCCCCCCCCCC(=O)NOC(=O)CCCCC(C)C
InChIInChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(26)25-28-24(27)21-18-17-19-22(2)3/h22H,4-21H2,1-3H3,(H,25,26)
InChIKeyHQOTVBYYCZVOLN-UHFFFAOYSA-N
XLogP7.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecanoyl 16-methylheptadecanoate
CID 141056347
calcium;hydride;10-(octadecanoylamino)oxy-10-oxodecanoic acid
CID 173298911
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
[(4-amino-4-oxobutanoyl)amino] hexadecanoate
CID 87091320

Frequently Asked Questions

What is the IUPAC name of (hexadecanoylamino) 6-methylheptanoate?
The IUPAC name of (hexadecanoylamino) 6-methylheptanoate (CID 88510507) is (hexadecanoylamino) 6-methylheptanoate.
What is the SMILES notation for (hexadecanoylamino) 6-methylheptanoate?
The canonical SMILES for (hexadecanoylamino) 6-methylheptanoate is CCCCCCCCCCCCCCCC(=O)NOC(=O)CCCCC(C)C.
What is the InChIKey of (hexadecanoylamino) 6-methylheptanoate?
The InChIKey is HQOTVBYYCZVOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(26)25-28-24(27)21-18-17-19-22(2)3/h22H,4-21H2,1-3H3,(H,25,26).
What are the key properties of (hexadecanoylamino) 6-methylheptanoate?
(hexadecanoylamino) 6-methylheptanoate has a molecular weight of 397.64 g/mol, XLogP of 7.26, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (hexadecanoylamino) 6-methylheptanoate is sourced from PubChem (CID 88510507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).