hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate

C22H40N2O5 — CID 91725729

IUPAChexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate
SMILESC=CCOC(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OCCCCCC
InChIInChI=1S/C22H40N2O5/c1-5-9-12-13-17-28-21(26)19(15-11-7-3)23-20(25)18(14-10-6-2)24-22(27)29-16-8-4/h8,18-19H,4-7,9-17H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyCJORSFJUPCXGMB-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.26
Rot. Bonds17

About hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate

hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate (PubChem CID 91725729) has the molecular formula C22H40N2O5 and a molecular weight of 412.57 g/mol. Its IUPAC name is hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Namehexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate
PubChem CID91725729
Molecular FormulaC22H40N2O5
Molecular Weight412.57 g/mol
Exact Mass412.29
IUPAC Namehexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate
SMILESC=CCOC(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OCCCCCC
InChIInChI=1S/C22H40N2O5/c1-5-9-12-13-17-28-21(26)19(15-11-7-3)23-20(25)18(14-10-6-2)24-22(27)29-16-8-4/h8,18-19H,4-7,9-17H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyCJORSFJUPCXGMB-UHFFFAOYSA-N
XLogP4.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
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 hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate?
The IUPAC name of hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate (CID 91725729) is hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate.
What is the SMILES notation for hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate?
The canonical SMILES for hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate is C=CCOC(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate?
The InChIKey is CJORSFJUPCXGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O5/c1-5-9-12-13-17-28-21(26)19(15-11-7-3)23-20(25)18(14-10-6-2)24-22(27)29-16-8-4/h8,18-19H,4-7,9-17H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate?
hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate has a molecular weight of 412.57 g/mol, XLogP of 4.26, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 91725729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).