dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate

C20H36N2O4 — CID 11783565

IUPACdimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate
SMILESCOC(=O)[C@@H](N)CC/C=C\CCCCCC/C=C\CC[C@H](N)C(=O)OC
InChIInChI=1S/C20H36N2O4/c1-25-19(23)17(21)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(22)20(24)26-2/h9-12,17-18H,3-8,13-16,21-22H2,1-2H3/b11-9-,12-10-/t17-,18-/m0/s1
InChIKeyHOESCVOAEUZANY-AKVIFYCRSA-N
MW368.52 g/mol
LogP3.00
Rot. Bonds15

About dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate

dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate (PubChem CID 11783565) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate.

Molecular Properties

Compound Namedimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate
PubChem CID11783565
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Namedimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate
SMILESCOC(=O)[C@@H](N)CC/C=C\CCCCCC/C=C\CC[C@H](N)C(=O)OC
InChIInChI=1S/C20H36N2O4/c1-25-19(23)17(21)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(22)20(24)26-2/h9-12,17-18H,3-8,13-16,21-22H2,1-2H3/b11-9-,12-10-/t17-,18-/m0/s1
InChIKeyHOESCVOAEUZANY-AKVIFYCRSA-N
XLogP3.00
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate?
The IUPAC name of dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate (CID 11783565) is dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate.
What is the SMILES notation for dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate?
The canonical SMILES for dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate is COC(=O)[C@@H](N)CC/C=C\CCCCCC/C=C\CC[C@H](N)C(=O)OC.
What is the InChIKey of dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate?
The InChIKey is HOESCVOAEUZANY-AKVIFYCRSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-25-19(23)17(21)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(22)20(24)26-2/h9-12,17-18H,3-8,13-16,21-22H2,1-2H3/b11-9-,12-10-/t17-,18-/m0/s1.
What are the key properties of dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate?
dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate has a molecular weight of 368.52 g/mol, XLogP of 3.00, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5Z,13Z,17S)-2,17-diaminooctadeca-5,13-dienedioate is sourced from PubChem (CID 11783565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).