2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid

C26H34O5 — CID 77473510

IUPAC2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid
SMILESCCC=CCC=CCC=CCC=CCCOC(CC)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C26H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-30-23(4-2)26(29)31-24-20-17-16-19-22(24)25(27)28/h5-6,8-9,11-12,14-17,19-20,23H,3-4,7,10,13,18,21H2,1-2H3,(H,27,28)
InChIKeySPPPBQJSNSSUKZ-UHFFFAOYSA-N
MW426.55 g/mol
LogP6.28
Rot. Bonds15

About 2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid

2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid (PubChem CID 77473510) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid.

Molecular Properties

Compound Name2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid
PubChem CID77473510
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid
SMILESCCC=CCC=CCC=CCC=CCCOC(CC)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C26H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-30-23(4-2)26(29)31-24-20-17-16-19-22(24)25(27)28/h5-6,8-9,11-12,14-17,19-20,23H,3-4,7,10,13,18,21H2,1-2H3,(H,27,28)
InChIKeySPPPBQJSNSSUKZ-UHFFFAOYSA-N
XLogP6.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 56.28
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-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid
CID 77473509
2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid
CID 161185465
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-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
CID 159385233
phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate
CID 141307455
2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide
CID 67325861
2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 123878654
2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid
CID 77473759
2-hexadecanoyloxybenzoic acid;2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxybenzoic acid;2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxybenzoic acid;2-[(9Z,11E)-octadeca-9,11-dienoyl]oxybenzoic acid;2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybenzoic acid;2-octadecanoyloxybenzoic acid;2-[(9Z,12Z,15E)-octadeca-9,12,15-trienoyl]oxybenzoic acid;2-[(Z)-octadec-9-enoyl]oxybenzoic acid;2-[(4E,7E,10E,13E,16E,19E)-tricosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
CID 159272736
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
hex-3-enyl 2-(phenylcarbamoyloxy)benzoate
CID 2870218
2-pent-2-en-3-yloxybenzoic acid
CID 91304181

Frequently Asked Questions

What is the IUPAC name of 2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid?
The IUPAC name of 2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid (CID 77473510) is 2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid.
What is the SMILES notation for 2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid?
The canonical SMILES for 2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid is CCC=CCC=CCC=CCC=CCCOC(CC)C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid?
The InChIKey is SPPPBQJSNSSUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-21-30-23(4-2)26(29)31-24-20-17-16-19-22(24)25(27)28/h5-6,8-9,11-12,14-17,19-20,23H,3-4,7,10,13,18,21H2,1-2H3,(H,27,28).
What are the key properties of 2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid?
2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid has a molecular weight of 426.55 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid is sourced from PubChem (CID 77473510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).