2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol

C23H45NO5 — CID 174664622

IUPAC2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCO.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H36O.C5H9NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;6-3(5(9)10)1-2-4(7)8/h9-10,19H,2-8,11-18H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/b10-9-;
InChIKeyZZPYQQDQSOLOHY-KVVVOXFISA-N
MW415.62 g/mol
LogP5.28
Rot. Bonds19

About 2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol

2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol (PubChem CID 174664622) has the molecular formula C23H45NO5 and a molecular weight of 415.62 g/mol. Its IUPAC name is 2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol.

Molecular Properties

Compound Name2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol
PubChem CID174664622
Molecular FormulaC23H45NO5
Molecular Weight415.62 g/mol
Exact Mass415.33
IUPAC Name2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCO.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H36O.C5H9NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;6-3(5(9)10)1-2-4(7)8/h9-10,19H,2-8,11-18H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/b10-9-;
InChIKeyZZPYQQDQSOLOHY-KVVVOXFISA-N
XLogP5.28
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid
CID 173033204
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
2-aminoicosa-5,8,11,14-tetraenoic acid
CID 91406143
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
(13E,16E)-4-butyl-26-hydroxyhexacosa-13,16-dienoic acid
CID 18981419
acetic acid;hexadec-10-en-1-ol
CID 71444791

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol?
The IUPAC name of 2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol (CID 174664622) is 2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol.
What is the SMILES notation for 2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol?
The canonical SMILES for 2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol is CCCCCCCC/C=C\CCCCCCCCO.NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol?
The InChIKey is ZZPYQQDQSOLOHY-KVVVOXFISA-N. The full InChI is InChI=1S/C18H36O.C5H9NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;6-3(5(9)10)1-2-4(7)8/h9-10,19H,2-8,11-18H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)/b10-9-;.
What are the key properties of 2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol?
2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol has a molecular weight of 415.62 g/mol, XLogP of 5.28, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol is sourced from PubChem (CID 174664622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).