octan-2-yl 3-aminobutanoate

C12H25NO2 — CID 61302109

IUPACoctan-2-yl 3-aminobutanoate
SMILESCCCCCCC(C)OC(=O)CC(C)N
InChIInChI=1S/C12H25NO2/c1-4-5-6-7-8-11(3)15-12(14)9-10(2)13/h10-11H,4-9,13H2,1-3H3
InChIKeyNQMMHNXTJPRXSP-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.63
Rot. Bonds8

About octan-2-yl 3-aminobutanoate

octan-2-yl 3-aminobutanoate (PubChem CID 61302109) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is octan-2-yl 3-aminobutanoate.

Molecular Properties

Compound Nameoctan-2-yl 3-aminobutanoate
PubChem CID61302109
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Nameoctan-2-yl 3-aminobutanoate
SMILESCCCCCCC(C)OC(=O)CC(C)N
InChIInChI=1S/C12H25NO2/c1-4-5-6-7-8-11(3)15-12(14)9-10(2)13/h10-11H,4-9,13H2,1-3H3
InChIKeyNQMMHNXTJPRXSP-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.63
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

[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
heptadecan-2-yl tetradecanoate
CID 54293612
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
pentadecan-2-yl 2-bromoacetate
CID 536336
dodecan-2-yl carbamate
CID 87166225

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 3-aminobutanoate?
The IUPAC name of octan-2-yl 3-aminobutanoate (CID 61302109) is octan-2-yl 3-aminobutanoate.
What is the SMILES notation for octan-2-yl 3-aminobutanoate?
The canonical SMILES for octan-2-yl 3-aminobutanoate is CCCCCCC(C)OC(=O)CC(C)N.
What is the InChIKey of octan-2-yl 3-aminobutanoate?
The InChIKey is NQMMHNXTJPRXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-4-5-6-7-8-11(3)15-12(14)9-10(2)13/h10-11H,4-9,13H2,1-3H3.
What are the key properties of octan-2-yl 3-aminobutanoate?
octan-2-yl 3-aminobutanoate has a molecular weight of 215.34 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 3-aminobutanoate is sourced from PubChem (CID 61302109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).