2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate

C36H42O4 — CID 123600668

IUPAC2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C36H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-34(37)40-36(39)30(2)32-26-23-27-33(29-32)35(38)31-24-20-19-21-25-31/h4-5,7-8,10-11,13-14,16-17,19-21,23-27,29-30H,3,6,9,12,15,18,22,28H2,1-2H3
InChIKeyKVYPGMBKJHPAMT-UHFFFAOYSA-N
MW538.73 g/mol
LogP9.01
Rot. Bonds17

About 2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate

2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate (PubChem CID 123600668) has the molecular formula C36H42O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate
PubChem CID123600668
Molecular FormulaC36H42O4
Molecular Weight538.73 g/mol
Exact Mass538.31
IUPAC Name2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C36H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-34(37)40-36(39)30(2)32-26-23-27-33(29-32)35(38)31-24-20-19-21-25-31/h4-5,7-8,10-11,13-14,16-17,19-21,23-27,29-30H,3,6,9,12,15,18,22,28H2,1-2H3
InChIKeyKVYPGMBKJHPAMT-UHFFFAOYSA-N
XLogP9.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
3-methylbutan-2-yl (5Z,8Z,11Z,14Z,17Z,20Z)-tricosa-5,8,11,14,17,20-hexaenoate
CID 140882591
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate
CID 157445018
benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of 2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate (CID 123600668) is 2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for 2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for 2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate?
The InChIKey is KVYPGMBKJHPAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-34(37)40-36(39)30(2)32-26-23-27-33(29-32)35(38)31-24-20-19-21-25-31/h4-5,7-8,10-11,13-14,16-17,19-21,23-27,29-30H,3,6,9,12,15,18,22,28H2,1-2H3.
What are the key properties of 2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate?
2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate has a molecular weight of 538.73 g/mol, XLogP of 9.01, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)propanoyl icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 123600668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).