2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate

C28H51NO6 — CID 139379152

IUPAC2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(31)34-24-22-29(21-23-33-25-30)27(32)35-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/b13-12-
InChIKeyOVCCXFPOYCNBKI-SEYXRHQNSA-N
MW497.72 g/mol
LogP6.98
Rot. Bonds22

About 2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate

2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 139379152) has the molecular formula C28H51NO6 and a molecular weight of 497.72 g/mol. Its IUPAC name is 2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate
PubChem CID139379152
Molecular FormulaC28H51NO6
Molecular Weight497.72 g/mol
Exact Mass497.37
IUPAC Name2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(31)34-24-22-29(21-23-33-25-30)27(32)35-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/b13-12-
InChIKeyOVCCXFPOYCNBKI-SEYXRHQNSA-N
XLogP6.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate (CID 139379152) is 2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC=O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate?
The InChIKey is OVCCXFPOYCNBKI-SEYXRHQNSA-N. The full InChI is InChI=1S/C28H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(31)34-24-22-29(21-23-33-25-30)27(32)35-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/b13-12-.
What are the key properties of 2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate?
2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 497.72 g/mol, XLogP of 6.98, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-formyloxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 139379152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).