[[(Z)-octadec-9-enyl]amino] hexadecanoate

C34H67NO2 — CID 155150078

IUPAC[[(Z)-octadec-9-enyl]amino] hexadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCCNOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-35-37-34(36)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-33H2,1-2H3/b18-17-
InChIKeyKNYIPZCUSBEULY-ZCXUNETKSA-N
MW521.92 g/mol
LogP11.55
Rot. Bonds31

About [[(Z)-octadec-9-enyl]amino] hexadecanoate

[[(Z)-octadec-9-enyl]amino] hexadecanoate (PubChem CID 155150078) has the molecular formula C34H67NO2 and a molecular weight of 521.92 g/mol. Its IUPAC name is [[(Z)-octadec-9-enyl]amino] hexadecanoate.

Molecular Properties

Compound Name[[(Z)-octadec-9-enyl]amino] hexadecanoate
PubChem CID155150078
Molecular FormulaC34H67NO2
Molecular Weight521.92 g/mol
Exact Mass521.52
IUPAC Name[[(Z)-octadec-9-enyl]amino] hexadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCCNOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-35-37-34(36)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-33H2,1-2H3/b18-17-
InChIKeyKNYIPZCUSBEULY-ZCXUNETKSA-N
XLogP11.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.92
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(hexylamino) octanoate
CID 174754807
(dodecylamino) octanoate
CID 175102615
(nonylamino) butanoate
CID 167224180
(octadecanoylamino) (Z)-octadec-9-enoate
CID 88515409
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004

Frequently Asked Questions

What is the IUPAC name of [[(Z)-octadec-9-enyl]amino] hexadecanoate?
The IUPAC name of [[(Z)-octadec-9-enyl]amino] hexadecanoate (CID 155150078) is [[(Z)-octadec-9-enyl]amino] hexadecanoate.
What is the SMILES notation for [[(Z)-octadec-9-enyl]amino] hexadecanoate?
The canonical SMILES for [[(Z)-octadec-9-enyl]amino] hexadecanoate is CCCCCCCC/C=C\CCCCCCCCNOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [[(Z)-octadec-9-enyl]amino] hexadecanoate?
The InChIKey is KNYIPZCUSBEULY-ZCXUNETKSA-N. The full InChI is InChI=1S/C34H67NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-35-37-34(36)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-33H2,1-2H3/b18-17-.
What are the key properties of [[(Z)-octadec-9-enyl]amino] hexadecanoate?
[[(Z)-octadec-9-enyl]amino] hexadecanoate has a molecular weight of 521.92 g/mol, XLogP of 11.55, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-octadec-9-enyl]amino] hexadecanoate is sourced from PubChem (CID 155150078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).