4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid

C30H45NO2 — CID 54369650

IUPAC4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid
SMILESCCCCCC=CCC=CCCCCCCCCc1cn(CCCC(=O)O)c2ccccc12
InChIInChI=1S/C30H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-26-31(25-20-24-30(32)33)29-23-19-18-22-28(27)29/h6-7,9-10,18-19,22-23,26H,2-5,8,11-17,20-21,24-25H2,1H3,(H,32,33)
InChIKeyUSGCHIHVYNKMHY-UHFFFAOYSA-N
MW451.70 g/mol
LogP8.86
Rot. Bonds19

About 4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid

4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid (PubChem CID 54369650) has the molecular formula C30H45NO2 and a molecular weight of 451.70 g/mol. Its IUPAC name is 4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid
PubChem CID54369650
Molecular FormulaC30H45NO2
Molecular Weight451.70 g/mol
Exact Mass451.35
IUPAC Name4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid
SMILESCCCCCC=CCC=CCCCCCCCCc1cn(CCCC(=O)O)c2ccccc12
InChIInChI=1S/C30H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-26-31(25-20-24-30(32)33)29-23-19-18-22-28(27)29/h6-7,9-10,18-19,22-23,26H,2-5,8,11-17,20-21,24-25H2,1H3,(H,32,33)
InChIKeyUSGCHIHVYNKMHY-UHFFFAOYSA-N
XLogP8.86
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-(3-undec-2-enoylindol-1-yl)butanoic acid
CID 54552278
4-[3-(4-methylpentyl)indol-1-yl]butanoic acid
CID 57168654
4-[1-[3-(dimethylamino)propyl]indol-3-yl]butanoic acid
CID 114525705
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
N,N-dimethyl-3-(1-octylindol-3-yl)propan-1-amine
CID 70686044
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
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
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248

Frequently Asked Questions

What is the IUPAC name of 4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid?
The IUPAC name of 4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid (CID 54369650) is 4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid?
The canonical SMILES for 4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid is CCCCCC=CCC=CCCCCCCCCc1cn(CCCC(=O)O)c2ccccc12.
What is the InChIKey of 4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid?
The InChIKey is USGCHIHVYNKMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-26-31(25-20-24-30(32)33)29-23-19-18-22-28(27)29/h6-7,9-10,18-19,22-23,26H,2-5,8,11-17,20-21,24-25H2,1H3,(H,32,33).
What are the key properties of 4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid?
4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid has a molecular weight of 451.70 g/mol, XLogP of 8.86, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid is sourced from PubChem (CID 54369650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).