2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid

C29H42O5 — CID 77473509

IUPAC2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid
SMILESCCC=CCC=CCC=CCCCCCCCCOC(CC)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C29H42O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-33-26(4-2)29(32)34-27-23-20-19-22-25(27)28(30)31/h5-6,8-9,11-12,19-20,22-23,26H,3-4,7,10,13-18,21,24H2,1-2H3,(H,30,31)
InChIKeyKFNYRTMHWKSJTN-UHFFFAOYSA-N
MW470.65 g/mol
LogP7.67
Rot. Bonds19

About 2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid

2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid (PubChem CID 77473509) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid.

Molecular Properties

Compound Name2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid
PubChem CID77473509
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid
SMILESCCC=CCC=CCC=CCCCCCCCCOC(CC)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C29H42O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-33-26(4-2)29(32)34-27-23-20-19-22-25(27)28(30)31/h5-6,8-9,11-12,19-20,22-23,26H,3-4,7,10,13-18,21,24H2,1-2H3,(H,30,31)
InChIKeyKFNYRTMHWKSJTN-UHFFFAOYSA-N
XLogP7.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid
CID 77473510
phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate
CID 141307455
2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
CID 159385233
2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
CID 160625456
2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid
CID 161185465
(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
CID 91030738
2-[(5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 118643971
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 78210211
[3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
CID 134450536
N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide
CID 138680191
2-hydroxy-5-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopentyl]benzoic acid
CID 159295822
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine
CID 173108193

Frequently Asked Questions

What is the IUPAC name of 2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid?
The IUPAC name of 2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid (CID 77473509) is 2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid.
What is the SMILES notation for 2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid?
The canonical SMILES for 2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid is CCC=CCC=CCC=CCCCCCCCCOC(CC)C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid?
The InChIKey is KFNYRTMHWKSJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-33-26(4-2)29(32)34-27-23-20-19-22-25(27)28(30)31/h5-6,8-9,11-12,19-20,22-23,26H,3-4,7,10,13-18,21,24H2,1-2H3,(H,30,31).
What are the key properties of 2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid?
2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid has a molecular weight of 470.65 g/mol, XLogP of 7.67, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid is sourced from PubChem (CID 77473509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).