3-aminohexan-3-yl octanoate

C14H29NO2 — CID 175053383

IUPAC3-aminohexan-3-yl octanoate
SMILESCCCCCCCC(=O)OC(N)(CC)CCC
InChIInChI=1S/C14H29NO2/c1-4-7-8-9-10-11-13(16)17-14(15,6-3)12-5-2/h4-12,15H2,1-3H3
InChIKeyYBYZTTBZLRFKKG-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.76
Rot. Bonds10

About 3-aminohexan-3-yl octanoate

3-aminohexan-3-yl octanoate (PubChem CID 175053383) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-aminohexan-3-yl octanoate.

Molecular Properties

Compound Name3-aminohexan-3-yl octanoate
PubChem CID175053383
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name3-aminohexan-3-yl octanoate
SMILESCCCCCCCC(=O)OC(N)(CC)CCC
InChIInChI=1S/C14H29NO2/c1-4-7-8-9-10-11-13(16)17-14(15,6-3)12-5-2/h4-12,15H2,1-3H3
InChIKeyYBYZTTBZLRFKKG-UHFFFAOYSA-N
XLogP3.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-diaminoethyl octadecanoate
CID 18692830
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
3-ethyloctan-3-yl hexadecanoate
CID 141194185
potassium;2-aminopropan-2-yl tetradecanoate;hydride
CID 173096549
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
3-(aminomethyl)pentan-3-yl decanoate
CID 87591371
tert-butyl octacosanoate
CID 174872722
9-methylnonadecan-9-yl octadecanoate
CID 87086259
(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
CID 175544901
5-decanoyloxytridecan-5-yl decanoate
CID 141172184

Frequently Asked Questions

What is the IUPAC name of 3-aminohexan-3-yl octanoate?
The IUPAC name of 3-aminohexan-3-yl octanoate (CID 175053383) is 3-aminohexan-3-yl octanoate.
What is the SMILES notation for 3-aminohexan-3-yl octanoate?
The canonical SMILES for 3-aminohexan-3-yl octanoate is CCCCCCCC(=O)OC(N)(CC)CCC.
What is the InChIKey of 3-aminohexan-3-yl octanoate?
The InChIKey is YBYZTTBZLRFKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-4-7-8-9-10-11-13(16)17-14(15,6-3)12-5-2/h4-12,15H2,1-3H3.
What are the key properties of 3-aminohexan-3-yl octanoate?
3-aminohexan-3-yl octanoate has a molecular weight of 243.39 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminohexan-3-yl octanoate is sourced from PubChem (CID 175053383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).