(9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid

C23H42N2O4 — CID 118107982

IUPAC(9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid
SMILESCCCCCC(/C=C/C=C\CCCCCCCC(=O)O)OC(=O)[C@@H](N)CCCN
InChIInChI=1S/C23H42N2O4/c1-2-3-11-15-20(29-23(28)21(25)17-14-19-24)16-12-9-7-5-4-6-8-10-13-18-22(26)27/h7,9,12,16,20-21H,2-6,8,10-11,13-15,17-19,24-25H2,1H3,(H,26,27)/b9-7-,16-12+/t20?,21-/m0/s1
InChIKeyIRDAPUJGVCQIAA-IEFHJEDQSA-N
MW410.60 g/mol
LogP4.47
Rot. Bonds19

About (9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid

(9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid (PubChem CID 118107982) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is (9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid.

Molecular Properties

Compound Name(9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid
PubChem CID118107982
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC Name(9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid
SMILESCCCCCC(/C=C/C=C\CCCCCCCC(=O)O)OC(=O)[C@@H](N)CCCN
InChIInChI=1S/C23H42N2O4/c1-2-3-11-15-20(29-23(28)21(25)17-14-19-24)16-12-9-7-5-4-6-8-10-13-18-22(26)27/h7,9,12,16,20-21H,2-6,8,10-11,13-15,17-19,24-25H2,1H3,(H,26,27)/b9-7-,16-12+/t20?,21-/m0/s1
InChIKeyIRDAPUJGVCQIAA-IEFHJEDQSA-N
XLogP4.47
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid with MolForge

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Related Compounds

CID 154714396
CID 154714396
(9Z,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 88541975
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 5280720
(10Z,12E)-9-hydroperoxyoctadeca-10,12-dienoic acid
CID 102326256
13-hydroperoxyoctadeca-9,11-dienoic acid
CID 1426
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-heptanoyloxynonadec-9-enoic acid
CID 138314262
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671
(Z)-8-dodecanoyloxyoctadec-9-enoic acid
CID 138218220
(Z)-8-octadecanoyloxyhexadec-9-enoic acid
CID 138144670
(Z)-8-pentacosanoyloxynonadec-9-enoic acid
CID 138269638

Frequently Asked Questions

What is the IUPAC name of (9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid?
The IUPAC name of (9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid (CID 118107982) is (9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid.
What is the SMILES notation for (9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid?
The canonical SMILES for (9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid is CCCCCC(/C=C/C=C\CCCCCCCC(=O)O)OC(=O)[C@@H](N)CCCN.
What is the InChIKey of (9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid?
The InChIKey is IRDAPUJGVCQIAA-IEFHJEDQSA-N. The full InChI is InChI=1S/C23H42N2O4/c1-2-3-11-15-20(29-23(28)21(25)17-14-19-24)16-12-9-7-5-4-6-8-10-13-18-22(26)27/h7,9,12,16,20-21H,2-6,8,10-11,13-15,17-19,24-25H2,1H3,(H,26,27)/b9-7-,16-12+/t20?,21-/m0/s1.
What are the key properties of (9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid?
(9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid has a molecular weight of 410.60 g/mol, XLogP of 4.47, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E)-13-[(2S)-2,5-diaminopentanoyl]oxyoctadeca-9,11-dienoic acid is sourced from PubChem (CID 118107982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).