methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate

C25H39NO4 — CID 134976586

IUPACmethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate
SMILESCCCCCC/C=C/C#CCCCCC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C25H39NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(27)29-5)26-24(28)30-25(2,3)4/h11-12,22H,6-10,15-18,21H2,1-5H3,(H,26,28)/b12-11+/t22-/m0/s1
InChIKeySWDMBAMOFPXJGV-LEQVUBRHSA-N
MW417.59 g/mol
LogP5.54
Rot. Bonds11

About methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate

methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate (PubChem CID 134976586) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate
PubChem CID134976586
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Namemethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate
SMILESCCCCCC/C=C/C#CCCCCC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C25H39NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(27)29-5)26-24(28)30-25(2,3)4/h11-12,22H,6-10,15-18,21H2,1-5H3,(H,26,28)/b12-11+/t22-/m0/s1
InChIKeySWDMBAMOFPXJGV-LEQVUBRHSA-N
XLogP5.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
CID 10665908
methyl (Z)-octadec-9-en-11-ynoate
CID 59455308
(Z)-heptadec-8-en-6-yne
CID 101260338
methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate
CID 101167968
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate
CID 87615044
methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134525885
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
(E)-tridec-4-en-6-yn-1-ol
CID 15420486

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate?
The IUPAC name of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate (CID 134976586) is methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate.
What is the SMILES notation for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate?
The canonical SMILES for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate is CCCCCC/C=C/C#CCCCCC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate?
The InChIKey is SWDMBAMOFPXJGV-LEQVUBRHSA-N. The full InChI is InChI=1S/C25H39NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(27)29-5)26-24(28)30-25(2,3)4/h11-12,22H,6-10,15-18,21H2,1-5H3,(H,26,28)/b12-11+/t22-/m0/s1.
What are the key properties of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate?
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate has a molecular weight of 417.59 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate is sourced from PubChem (CID 134976586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).