4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid

C23H41NO4 — CID 46912769

IUPAC4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)NCCCC(=O)O
InChIInChI=1S/C23H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-23(27)24-20-18-19-22(25)26/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,24,27)(H,25,26)/b7-6-,10-9-
InChIKeyLIKVJAABWTZNGL-HZJYTTRNSA-N
MW395.58 g/mol
LogP6.39
Rot. Bonds19

About 4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid

4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid (PubChem CID 46912769) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is 4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid
PubChem CID46912769
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Name4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)NCCCC(=O)O
InChIInChI=1S/C23H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-23(27)24-20-18-19-22(25)26/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,24,27)(H,25,26)/b7-6-,10-9-
InChIKeyLIKVJAABWTZNGL-HZJYTTRNSA-N
XLogP6.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.58
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

octadec-9-enyl N-butylcarbamate
CID 91581457
4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid
CID 174259161
37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid
CID 166097661
4-[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]butanoic acid
CID 44634744
3-(octoxycarbonylamino)propanoic acid
CID 11096866
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
CID 52921800
triaconta-13,16,19-trienoic acid
CID 169277220
heptacosa-14,17-dienoic acid
CID 169276989

Frequently Asked Questions

What is the IUPAC name of 4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid?
The IUPAC name of 4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid (CID 46912769) is 4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid.
What is the SMILES notation for 4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid?
The canonical SMILES for 4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid?
The InChIKey is LIKVJAABWTZNGL-HZJYTTRNSA-N. The full InChI is InChI=1S/C23H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-23(27)24-20-18-19-22(25)26/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,24,27)(H,25,26)/b7-6-,10-9-.
What are the key properties of 4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid?
4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid has a molecular weight of 395.58 g/mol, XLogP of 6.39, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid is sourced from PubChem (CID 46912769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).