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

C30H57NO4 — CID 71458950

IUPAC[1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)CCCCCCC)COC
InChIInChI=1S/C30H57NO4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-25-30(33)35-28(27-34-3)26-31-29(32)24-22-20-9-7-5-2/h14-15,28H,4-13,16-27H2,1-3H3,(H,31,32)/b15-14-
InChIKeyAQYBJBONZWDDJB-PFONDFGASA-N
MW495.79 g/mol
LogP8.06
Rot. Bonds26

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

[1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate (PubChem CID 71458950) has the molecular formula C30H57NO4 and a molecular weight of 495.79 g/mol. Its IUPAC name is [1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate
PubChem CID71458950
Molecular FormulaC30H57NO4
Molecular Weight495.79 g/mol
Exact Mass495.43
IUPAC Name[1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)CCCCCCC)COC
InChIInChI=1S/C30H57NO4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-25-30(33)35-28(27-34-3)26-31-29(32)24-22-20-9-7-5-2/h14-15,28H,4-13,16-27H2,1-3H3,(H,31,32)/b15-14-
InChIKeyAQYBJBONZWDDJB-PFONDFGASA-N
XLogP8.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.79
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate?
The IUPAC name of [1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate (CID 71458950) is [1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CNC(=O)CCCCCCC)COC.
What is the InChIKey of [1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate?
The InChIKey is AQYBJBONZWDDJB-PFONDFGASA-N. The full InChI is InChI=1S/C30H57NO4/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-25-30(33)35-28(27-34-3)26-31-29(32)24-22-20-9-7-5-2/h14-15,28H,4-13,16-27H2,1-3H3,(H,31,32)/b15-14-.
What are the key properties of [1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate?
[1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 495.79 g/mol, XLogP of 8.06, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 71458950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).