(dodecan-3-ylamino) propanoate

C15H31NO2 — CID 57218787

IUPAC(dodecan-3-ylamino) propanoate
SMILESCCCCCCCCCC(CC)NOC(=O)CC
InChIInChI=1S/C15H31NO2/c1-4-7-8-9-10-11-12-13-14(5-2)16-18-15(17)6-3/h14,16H,4-13H2,1-3H3
InChIKeySDDIREDCUSPYNO-UHFFFAOYSA-N
MW257.42 g/mol
LogP4.36
Rot. Bonds12

About (dodecan-3-ylamino) propanoate

(dodecan-3-ylamino) propanoate (PubChem CID 57218787) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is (dodecan-3-ylamino) propanoate.

Molecular Properties

Compound Name(dodecan-3-ylamino) propanoate
PubChem CID57218787
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name(dodecan-3-ylamino) propanoate
SMILESCCCCCCCCCC(CC)NOC(=O)CC
InChIInChI=1S/C15H31NO2/c1-4-7-8-9-10-11-12-13-14(5-2)16-18-15(17)6-3/h14,16H,4-13H2,1-3H3
InChIKeySDDIREDCUSPYNO-UHFFFAOYSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of (dodecan-3-ylamino) propanoate?
The IUPAC name of (dodecan-3-ylamino) propanoate (CID 57218787) is (dodecan-3-ylamino) propanoate.
What is the SMILES notation for (dodecan-3-ylamino) propanoate?
The canonical SMILES for (dodecan-3-ylamino) propanoate is CCCCCCCCCC(CC)NOC(=O)CC.
What is the InChIKey of (dodecan-3-ylamino) propanoate?
The InChIKey is SDDIREDCUSPYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-4-7-8-9-10-11-12-13-14(5-2)16-18-15(17)6-3/h14,16H,4-13H2,1-3H3.
What are the key properties of (dodecan-3-ylamino) propanoate?
(dodecan-3-ylamino) propanoate has a molecular weight of 257.42 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (dodecan-3-ylamino) propanoate is sourced from PubChem (CID 57218787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).