3-heptyldecyl 8-aminooctanoate

C25H51NO2 — CID 169107618

IUPAC3-heptyldecyl 8-aminooctanoate
SMILESCCCCCCCC(CCCCCCC)CCOC(=O)CCCCCCCN
InChIInChI=1S/C25H51NO2/c1-3-5-7-10-14-18-24(19-15-11-8-6-4-2)21-23-28-25(27)20-16-12-9-13-17-22-26/h24H,3-23,26H2,1-2H3
InChIKeyFTKRCXDAQUKAOH-UHFFFAOYSA-N
MW397.69 g/mol
LogP7.56
Rot. Bonds22

About 3-heptyldecyl 8-aminooctanoate

3-heptyldecyl 8-aminooctanoate (PubChem CID 169107618) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is 3-heptyldecyl 8-aminooctanoate.

Molecular Properties

Compound Name3-heptyldecyl 8-aminooctanoate
PubChem CID169107618
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Name3-heptyldecyl 8-aminooctanoate
SMILESCCCCCCCC(CCCCCCC)CCOC(=O)CCCCCCCN
InChIInChI=1S/C25H51NO2/c1-3-5-7-10-14-18-24(19-15-11-8-6-4-2)21-23-28-25(27)20-16-12-9-13-17-22-26/h24H,3-23,26H2,1-2H3
InChIKeyFTKRCXDAQUKAOH-UHFFFAOYSA-N
XLogP7.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
bis(3-butylheptyl) hexanedioate
CID 170341681
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
hexyl 6,11-diaminoundecanoate
CID 175415498
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
4-aminobutyl decanoate
CID 57039982
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate
CID 159081760

Frequently Asked Questions

What is the IUPAC name of 3-heptyldecyl 8-aminooctanoate?
The IUPAC name of 3-heptyldecyl 8-aminooctanoate (CID 169107618) is 3-heptyldecyl 8-aminooctanoate.
What is the SMILES notation for 3-heptyldecyl 8-aminooctanoate?
The canonical SMILES for 3-heptyldecyl 8-aminooctanoate is CCCCCCCC(CCCCCCC)CCOC(=O)CCCCCCCN.
What is the InChIKey of 3-heptyldecyl 8-aminooctanoate?
The InChIKey is FTKRCXDAQUKAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO2/c1-3-5-7-10-14-18-24(19-15-11-8-6-4-2)21-23-28-25(27)20-16-12-9-13-17-22-26/h24H,3-23,26H2,1-2H3.
What are the key properties of 3-heptyldecyl 8-aminooctanoate?
3-heptyldecyl 8-aminooctanoate has a molecular weight of 397.69 g/mol, XLogP of 7.56, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyldecyl 8-aminooctanoate is sourced from PubChem (CID 169107618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).