(dodecylamino) octanoate

C20H41NO2 — CID 175102615

IUPAC(dodecylamino) octanoate
SMILESCCCCCCCCCCCCNOC(=O)CCCCCCC
InChIInChI=1S/C20H41NO2/c1-3-5-7-9-10-11-12-13-15-17-19-21-23-20(22)18-16-14-8-6-4-2/h21H,3-19H2,1-2H3
InChIKeyWFBVIGDZVAPARM-UHFFFAOYSA-N
MW327.55 g/mol
LogP6.32
Rot. Bonds18

About (dodecylamino) octanoate

(dodecylamino) octanoate (PubChem CID 175102615) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is (dodecylamino) octanoate.

Molecular Properties

Compound Name(dodecylamino) octanoate
PubChem CID175102615
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name(dodecylamino) octanoate
SMILESCCCCCCCCCCCCNOC(=O)CCCCCCC
InChIInChI=1S/C20H41NO2/c1-3-5-7-9-10-11-12-13-15-17-19-21-23-20(22)18-16-14-8-6-4-2/h21H,3-19H2,1-2H3
InChIKeyWFBVIGDZVAPARM-UHFFFAOYSA-N
XLogP6.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.55
LogP ≤ 56.32
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

(hexylamino) octanoate
CID 174754807
(nonylamino) butanoate
CID 167224180
[[(Z)-octadec-9-enyl]amino] hexadecanoate
CID 155150078
(2-aminoethylamino) octadecanoate
CID 87496709
ethylamino decanoate
CID 151278124
[2-(diethylamino)ethylamino] octadecanoate
CID 175474278
propylamino pentanoate;hydrochloride
CID 175097669
bis(butylamino) propanedioate
CID 175326420
[2-(dodecylamino)hydrazinyl] dodecanoate
CID 171545041
1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate
CID 126495744
(pentylamino) acetate
CID 87721742
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of (dodecylamino) octanoate?
The IUPAC name of (dodecylamino) octanoate (CID 175102615) is (dodecylamino) octanoate.
What is the SMILES notation for (dodecylamino) octanoate?
The canonical SMILES for (dodecylamino) octanoate is CCCCCCCCCCCCNOC(=O)CCCCCCC.
What is the InChIKey of (dodecylamino) octanoate?
The InChIKey is WFBVIGDZVAPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO2/c1-3-5-7-9-10-11-12-13-15-17-19-21-23-20(22)18-16-14-8-6-4-2/h21H,3-19H2,1-2H3.
What are the key properties of (dodecylamino) octanoate?
(dodecylamino) octanoate has a molecular weight of 327.55 g/mol, XLogP of 6.32, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (dodecylamino) octanoate is sourced from PubChem (CID 175102615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).