(hexylamino) octanoate

C14H29NO2 — CID 174754807

IUPAC(hexylamino) octanoate
SMILESCCCCCCCC(=O)ONCCCCCC
InChIInChI=1S/C14H29NO2/c1-3-5-7-9-10-12-14(16)17-15-13-11-8-6-4-2/h15H,3-13H2,1-2H3
InChIKeyZMCZLVILBARIGD-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.97
Rot. Bonds12

About (hexylamino) octanoate

(hexylamino) octanoate (PubChem CID 174754807) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is (hexylamino) octanoate.

Molecular Properties

Compound Name(hexylamino) octanoate
PubChem CID174754807
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name(hexylamino) octanoate
SMILESCCCCCCCC(=O)ONCCCCCC
InChIInChI=1S/C14H29NO2/c1-3-5-7-9-10-12-14(16)17-15-13-11-8-6-4-2/h15H,3-13H2,1-2H3
InChIKeyZMCZLVILBARIGD-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.97
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

(dodecylamino) octanoate
CID 175102615
(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 (hexylamino) octanoate?
The IUPAC name of (hexylamino) octanoate (CID 174754807) is (hexylamino) octanoate.
What is the SMILES notation for (hexylamino) octanoate?
The canonical SMILES for (hexylamino) octanoate is CCCCCCCC(=O)ONCCCCCC.
What is the InChIKey of (hexylamino) octanoate?
The InChIKey is ZMCZLVILBARIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-3-5-7-9-10-12-14(16)17-15-13-11-8-6-4-2/h15H,3-13H2,1-2H3.
What are the key properties of (hexylamino) octanoate?
(hexylamino) octanoate has a molecular weight of 243.39 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (hexylamino) octanoate is sourced from PubChem (CID 174754807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).