3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate

C42H79NO4 — CID 123167253

IUPAC3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCNCCCOC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41(44)46-39-33-37-43-38-34-40-47-42(45)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-40H2,1-2H3
InChIKeyDKDJVTGLONVFOC-UHFFFAOYSA-N
MW662.10 g/mol
LogP12.52
Rot. Bonds38

About 3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate

3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate (PubChem CID 123167253) has the molecular formula C42H79NO4 and a molecular weight of 662.10 g/mol. Its IUPAC name is 3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate.

Molecular Properties

Compound Name3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate
PubChem CID123167253
Molecular FormulaC42H79NO4
Molecular Weight662.10 g/mol
Exact Mass661.60
IUPAC Name3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCNCCCOC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41(44)46-39-33-37-43-38-34-40-47-42(45)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-40H2,1-2H3
InChIKeyDKDJVTGLONVFOC-UHFFFAOYSA-N
XLogP12.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.10
LogP ≤ 512.52
H-Bond Donors ≤ 51
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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Related Compounds

2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
CID 169290665
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl (Z)-docos-13-enoate
CID 6436513
butyl tetradec-6-enoate
CID 123290881
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639

Frequently Asked Questions

What is the IUPAC name of 3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate?
The IUPAC name of 3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate (CID 123167253) is 3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate.
What is the SMILES notation for 3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate?
The canonical SMILES for 3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCCCNCCCOC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate?
The InChIKey is DKDJVTGLONVFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41(44)46-39-33-37-43-38-34-40-47-42(45)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-40H2,1-2H3.
What are the key properties of 3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate?
3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate has a molecular weight of 662.10 g/mol, XLogP of 12.52, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate is sourced from PubChem (CID 123167253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).