[2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate

C73H133N3O12 — CID 11217116

IUPAC[2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(C)(COC(=O)[C@H](CCCCCC/C=C\CCCCCCCC)NC(=O)OC(C)(C)C)OC(=O)[C@H](CCCCCC/C=C\CCCCCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C73H133N3O12/c1-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-61(74-67(80)86-70(4,5)6)64(77)83-59-73(13,85-66(79)63(76-69(82)88-72(10,11)12)58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-3)60-84-65(78)62(75-68(81)87-71(7,8)9)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-2/h35-40,61-63H,14-34,41-60H2,1-13H3,(H,74,80)(H,75,81)(H,76,82)/b38-35-,39-36-,40-37-/t61-,62-,63-/m0/s1
InChIKeyQXIABPPCQMKEGS-DQBXJMCRSA-N
MW1244.88 g/mol
LogP20.00
Rot. Bonds53

About [2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate

[2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate (PubChem CID 11217116) has the molecular formula C73H133N3O12 and a molecular weight of 1244.88 g/mol. Its IUPAC name is [2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate.

Molecular Properties

Compound Name[2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate
PubChem CID11217116
Molecular FormulaC73H133N3O12
Molecular Weight1244.88 g/mol
Exact Mass1243.99
IUPAC Name[2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(C)(COC(=O)[C@H](CCCCCC/C=C\CCCCCCCC)NC(=O)OC(C)(C)C)OC(=O)[C@H](CCCCCC/C=C\CCCCCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C73H133N3O12/c1-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-61(74-67(80)86-70(4,5)6)64(77)83-59-73(13,85-66(79)63(76-69(82)88-72(10,11)12)58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-3)60-84-65(78)62(75-68(81)87-71(7,8)9)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-2/h35-40,61-63H,14-34,41-60H2,1-13H3,(H,74,80)(H,75,81)(H,76,82)/b38-35-,39-36-,40-37-/t61-,62-,63-/m0/s1
InChIKeyQXIABPPCQMKEGS-DQBXJMCRSA-N
XLogP20.00
TPSA193.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds53
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.88
LogP ≤ 520.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 [2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate?
The IUPAC name of [2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate (CID 11217116) is [2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate.
What is the SMILES notation for [2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate?
The canonical SMILES for [2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate is CCCCCCCC/C=C\CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(C)(COC(=O)[C@H](CCCCCC/C=C\CCCCCCCC)NC(=O)OC(C)(C)C)OC(=O)[C@H](CCCCCC/C=C\CCCCCCCC)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate?
The InChIKey is QXIABPPCQMKEGS-DQBXJMCRSA-N. The full InChI is InChI=1S/C73H133N3O12/c1-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-61(74-67(80)86-70(4,5)6)64(77)83-59-73(13,85-66(79)63(76-69(82)88-72(10,11)12)58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-3)60-84-65(78)62(75-68(81)87-71(7,8)9)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-2/h35-40,61-63H,14-34,41-60H2,1-13H3,(H,74,80)(H,75,81)(H,76,82)/b38-35-,39-36-,40-37-/t61-,62-,63-/m0/s1.
What are the key properties of [2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate?
[2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate has a molecular weight of 1244.88 g/mol, XLogP of 20.00, 53 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2,3-bis[[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoyl]oxy]propyl] (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoate is sourced from PubChem (CID 11217116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).