pentan-2-yl 6-aminohexanoate

C11H23NO2 — CID 102982561

IUPACpentan-2-yl 6-aminohexanoate
SMILESCCCC(C)OC(=O)CCCCCN
InChIInChI=1S/C11H23NO2/c1-3-7-10(2)14-11(13)8-5-4-6-9-12/h10H,3-9,12H2,1-2H3
InChIKeyQTJYGZOUYRZMBD-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.24
Rot. Bonds8

About pentan-2-yl 6-aminohexanoate

pentan-2-yl 6-aminohexanoate (PubChem CID 102982561) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is pentan-2-yl 6-aminohexanoate.

Molecular Properties

Compound Namepentan-2-yl 6-aminohexanoate
PubChem CID102982561
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Namepentan-2-yl 6-aminohexanoate
SMILESCCCC(C)OC(=O)CCCCCN
InChIInChI=1S/C11H23NO2/c1-3-7-10(2)14-11(13)8-5-4-6-9-12/h10H,3-9,12H2,1-2H3
InChIKeyQTJYGZOUYRZMBD-UHFFFAOYSA-N
XLogP2.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.24
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

decan-2-yl 8-aminooctanoate
CID 15889565
undecan-2-yl 6-aminohexanoate
CID 11324717
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
butan-2-yl 7-aminoheptanoate
CID 60902438
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
CID 165051980
CID 165051980

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 6-aminohexanoate?
The IUPAC name of pentan-2-yl 6-aminohexanoate (CID 102982561) is pentan-2-yl 6-aminohexanoate.
What is the SMILES notation for pentan-2-yl 6-aminohexanoate?
The canonical SMILES for pentan-2-yl 6-aminohexanoate is CCCC(C)OC(=O)CCCCCN.
What is the InChIKey of pentan-2-yl 6-aminohexanoate?
The InChIKey is QTJYGZOUYRZMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-3-7-10(2)14-11(13)8-5-4-6-9-12/h10H,3-9,12H2,1-2H3.
What are the key properties of pentan-2-yl 6-aminohexanoate?
pentan-2-yl 6-aminohexanoate has a molecular weight of 201.31 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 6-aminohexanoate is sourced from PubChem (CID 102982561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).