2-aminododecan-3-yl acetate

C14H29NO2 — CID 162975572

IUPAC2-aminododecan-3-yl acetate
SMILESCCCCCCCCCC(OC(C)=O)C(C)N
InChIInChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-14(12(2)15)17-13(3)16/h12,14H,4-11,15H2,1-3H3
InChIKeyOKTFCWHLWHAORS-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.41
Rot. Bonds10

About 2-aminododecan-3-yl acetate

2-aminododecan-3-yl acetate (PubChem CID 162975572) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-aminododecan-3-yl acetate.

Molecular Properties

Compound Name2-aminododecan-3-yl acetate
PubChem CID162975572
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name2-aminododecan-3-yl acetate
SMILESCCCCCCCCCC(OC(C)=O)C(C)N
InChIInChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-14(12(2)15)17-13(3)16/h12,14H,4-11,15H2,1-3H3
InChIKeyOKTFCWHLWHAORS-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 2-aminododecan-3-yl acetate?
The IUPAC name of 2-aminododecan-3-yl acetate (CID 162975572) is 2-aminododecan-3-yl acetate.
What is the SMILES notation for 2-aminododecan-3-yl acetate?
The canonical SMILES for 2-aminododecan-3-yl acetate is CCCCCCCCCC(OC(C)=O)C(C)N.
What is the InChIKey of 2-aminododecan-3-yl acetate?
The InChIKey is OKTFCWHLWHAORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-14(12(2)15)17-13(3)16/h12,14H,4-11,15H2,1-3H3.
What are the key properties of 2-aminododecan-3-yl acetate?
2-aminododecan-3-yl acetate has a molecular weight of 243.39 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminododecan-3-yl acetate is sourced from PubChem (CID 162975572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).