[1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate

C31H59NO5 — CID 71457090

IUPAC[1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)OCCCCCCCC)COC
InChIInChI=1S/C31H59NO5/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-30(33)37-29(28-35-3)27-32-31(34)36-26-24-22-11-9-7-5-2/h15-16,29H,4-14,17-28H2,1-3H3,(H,32,34)/b16-15-
InChIKeyWVYQOOYXUWCESK-NXVVXOECSA-N
MW525.82 g/mol
LogP8.67
Rot. Bonds27

About [1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate

[1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate (PubChem CID 71457090) has the molecular formula C31H59NO5 and a molecular weight of 525.82 g/mol. Its IUPAC name is [1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate
PubChem CID71457090
Molecular FormulaC31H59NO5
Molecular Weight525.82 g/mol
Exact Mass525.44
IUPAC Name[1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)OCCCCCCCC)COC
InChIInChI=1S/C31H59NO5/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-30(33)37-29(28-35-3)27-32-31(34)36-26-24-22-11-9-7-5-2/h15-16,29H,4-14,17-28H2,1-3H3,(H,32,34)/b16-15-
InChIKeyWVYQOOYXUWCESK-NXVVXOECSA-N
XLogP8.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 58.67
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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Frequently Asked Questions

What is the IUPAC name of [1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate?
The IUPAC name of [1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate (CID 71457090) is [1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)OCCCCCCCC)COC.
What is the InChIKey of [1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate?
The InChIKey is WVYQOOYXUWCESK-NXVVXOECSA-N. The full InChI is InChI=1S/C31H59NO5/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-30(33)37-29(28-35-3)27-32-31(34)36-26-24-22-11-9-7-5-2/h15-16,29H,4-14,17-28H2,1-3H3,(H,32,34)/b16-15-.
What are the key properties of [1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate?
[1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 525.82 g/mol, XLogP of 8.67, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 71457090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).