methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate

C31H55NO6 — CID 100924399

IUPACmethyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate
SMILESCCCCCCCCCCC/C=C\C/C=C\CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H55NO6/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27(33)36-8)32(28(34)37-30(2,3)4)29(35)38-31(5,6)7/h19-20,22-23,26H,9-18,21,24-25H2,1-8H3/b20-19-,23-22-/t26-/m0/s1
InChIKeyRSYYGWLQIHZUAF-PTMTUMSGSA-N
MW537.78 g/mol
LogP8.90
Rot. Bonds17

About methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate

methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate (PubChem CID 100924399) has the molecular formula C31H55NO6 and a molecular weight of 537.78 g/mol. Its IUPAC name is methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate.

Molecular Properties

Compound Namemethyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate
PubChem CID100924399
Molecular FormulaC31H55NO6
Molecular Weight537.78 g/mol
Exact Mass537.40
IUPAC Namemethyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate
SMILESCCCCCCCCCCC/C=C\C/C=C\CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H55NO6/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27(33)36-8)32(28(34)37-30(2,3)4)29(35)38-31(5,6)7/h19-20,22-23,26H,9-18,21,24-25H2,1-8H3/b20-19-,23-22-/t26-/m0/s1
InChIKeyRSYYGWLQIHZUAF-PTMTUMSGSA-N
XLogP8.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.78
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate?
The IUPAC name of methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate (CID 100924399) is methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate.
What is the SMILES notation for methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate?
The canonical SMILES for methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate is CCCCCCCCCCC/C=C\C/C=C\CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate?
The InChIKey is RSYYGWLQIHZUAF-PTMTUMSGSA-N. The full InChI is InChI=1S/C31H55NO6/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27(33)36-8)32(28(34)37-30(2,3)4)29(35)38-31(5,6)7/h19-20,22-23,26H,9-18,21,24-25H2,1-8H3/b20-19-,23-22-/t26-/m0/s1.
What are the key properties of methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate?
methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate has a molecular weight of 537.78 g/mol, XLogP of 8.90, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5Z,8Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,8-dienoate is sourced from PubChem (CID 100924399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).