2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate

C22H44N2O2 — CID 90685148

IUPAC2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate
SMILESCCCCCCCCNCCC=C(C)C(=O)OCCNCCCC(C)C
InChIInChI=1S/C22H44N2O2/c1-5-6-7-8-9-10-15-23-17-12-14-21(4)22(25)26-19-18-24-16-11-13-20(2)3/h14,20,23-24H,5-13,15-19H2,1-4H3
InChIKeyUQAAAABBQZAVCI-UHFFFAOYSA-N
MW368.61 g/mol
LogP4.84
Rot. Bonds18

About 2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate

2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate (PubChem CID 90685148) has the molecular formula C22H44N2O2 and a molecular weight of 368.61 g/mol. Its IUPAC name is 2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate.

Molecular Properties

Compound Name2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate
PubChem CID90685148
Molecular FormulaC22H44N2O2
Molecular Weight368.61 g/mol
Exact Mass368.34
IUPAC Name2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate
SMILESCCCCCCCCNCCC=C(C)C(=O)OCCNCCCC(C)C
InChIInChI=1S/C22H44N2O2/c1-5-6-7-8-9-10-15-23-17-12-14-21(4)22(25)26-19-18-24-16-11-13-20(2)3/h14,20,23-24H,5-13,15-19H2,1-4H3
InChIKeyUQAAAABBQZAVCI-UHFFFAOYSA-N
XLogP4.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate?
The IUPAC name of 2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate (CID 90685148) is 2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate.
What is the SMILES notation for 2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate?
The canonical SMILES for 2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate is CCCCCCCCNCCC=C(C)C(=O)OCCNCCCC(C)C.
What is the InChIKey of 2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate?
The InChIKey is UQAAAABBQZAVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O2/c1-5-6-7-8-9-10-15-23-17-12-14-21(4)22(25)26-19-18-24-16-11-13-20(2)3/h14,20,23-24H,5-13,15-19H2,1-4H3.
What are the key properties of 2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate?
2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate has a molecular weight of 368.61 g/mol, XLogP of 4.84, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentylamino)ethyl 2-methyl-5-(octylamino)pent-2-enoate is sourced from PubChem (CID 90685148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).