2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid

C28H34O4 — CID 123878654

IUPAC2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
SMILESCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C28H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(29)32-26-23-21-20-22-25(26)28(30)31/h2-3,5-6,8-9,11-12,14-15,17-18,20-23H,4,7,10,13,16,19,24H2,1H3,(H,30,31)
InChIKeyPYKFDFAMZALOAM-UHFFFAOYSA-N
MW434.58 g/mol
LogP7.38
Rot. Bonds15

About 2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid

2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid (PubChem CID 123878654) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid.

Molecular Properties

Compound Name2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
PubChem CID123878654
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
SMILESCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C28H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(29)32-26-23-21-20-22-25(26)28(30)31/h2-3,5-6,8-9,11-12,14-15,17-18,20-23H,4,7,10,13,16,19,24H2,1H3,(H,30,31)
InChIKeyPYKFDFAMZALOAM-UHFFFAOYSA-N
XLogP7.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-pent-2-en-3-yloxybenzoic acid
CID 91304181
4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
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CID 54419547
2-pent-4-ynoyloxybenzoic acid
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2-(6-bromohexanoyloxy)benzoic acid
CID 91612936
2-(2-pentadeca-3,6,9,12-tetraenoxybutanoyloxy)benzoic acid
CID 77473510
2-(2-ethoxyacetyl)oxybenzoic acid
CID 163885904
2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid
CID 77473509
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
2-[2-(ethylamino)acetyl]oxybenzoic acid;hydrochloride
CID 175170820
2-hexa-2,4-dienoxybenzoic acid
CID 91084675

Frequently Asked Questions

What is the IUPAC name of 2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid?
The IUPAC name of 2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid (CID 123878654) is 2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid.
What is the SMILES notation for 2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid?
The canonical SMILES for 2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid is CC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid?
The InChIKey is PYKFDFAMZALOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(29)32-26-23-21-20-22-25(26)28(30)31/h2-3,5-6,8-9,11-12,14-15,17-18,20-23H,4,7,10,13,16,19,24H2,1H3,(H,30,31).
What are the key properties of 2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid?
2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid has a molecular weight of 434.58 g/mol, XLogP of 7.38, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-henicosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid is sourced from PubChem (CID 123878654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).