prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate

C21H39N3O4 — CID 12006460

IUPACprop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
SMILESC=CCOC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN
InChIInChI=1S/C21H39N3O4/c1-2-18-28-21(27)14-8-5-11-17-24-20(26)13-7-4-10-16-23-19(25)12-6-3-9-15-22/h2H,1,3-18,22H2,(H,23,25)(H,24,26)
InChIKeyXXDBOPVZZLQTPI-UHFFFAOYSA-N
MW397.56 g/mol
LogP2.59
Rot. Bonds19

About prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate

prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate (PubChem CID 12006460) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Nameprop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
PubChem CID12006460
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Nameprop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
SMILESC=CCOC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN
InChIInChI=1S/C21H39N3O4/c1-2-18-28-21(27)14-8-5-11-17-24-20(26)13-7-4-10-16-23-19(25)12-6-3-9-15-22/h2H,1,3-18,22H2,(H,23,25)(H,24,26)
InChIKeyXXDBOPVZZLQTPI-UHFFFAOYSA-N
XLogP2.59
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate?
The IUPAC name of prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate (CID 12006460) is prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate.
What is the SMILES notation for prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate?
The canonical SMILES for prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate is C=CCOC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN.
What is the InChIKey of prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate?
The InChIKey is XXDBOPVZZLQTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-2-18-28-21(27)14-8-5-11-17-24-20(26)13-7-4-10-16-23-19(25)12-6-3-9-15-22/h2H,1,3-18,22H2,(H,23,25)(H,24,26).
What are the key properties of prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate?
prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate has a molecular weight of 397.56 g/mol, XLogP of 2.59, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 12006460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).