19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid

C44H70O4 — CID 175906228

IUPAC19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
SMILESO=C(O)CCCCCCCC=CCC=CCCCCCCc1cccc(CCCCCCC=CCC=CCCCCCCCC(=O)O)c1
InChIInChI=1S/C44H70O4/c45-43(46)38-31-27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-34-41-36-33-37-42(40-41)35-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-39-44(47)48/h3-10,33,36-37,40H,1-2,11-32,34-35,38-39H2,(H,45,46)(H,47,48)
InChIKeyALFUVXUSPITJQA-UHFFFAOYSA-N
MW663.04 g/mol
LogP13.31
Rot. Bonds34

About 19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid

19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid (PubChem CID 175906228) has the molecular formula C44H70O4 and a molecular weight of 663.04 g/mol. Its IUPAC name is 19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid.

Molecular Properties

Compound Name19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
PubChem CID175906228
Molecular FormulaC44H70O4
Molecular Weight663.04 g/mol
Exact Mass662.53
IUPAC Name19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
SMILESO=C(O)CCCCCCCC=CCC=CCCCCCCc1cccc(CCCCCCC=CCC=CCCCCCCCC(=O)O)c1
InChIInChI=1S/C44H70O4/c45-43(46)38-31-27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-34-41-36-33-37-42(40-41)35-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-39-44(47)48/h3-10,33,36-37,40H,1-2,11-32,34-35,38-39H2,(H,45,46)(H,47,48)
InChIKeyALFUVXUSPITJQA-UHFFFAOYSA-N
XLogP13.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 513.31
H-Bond Donors ≤ 52
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

15-(3-methylphenyl)pentadec-5-enoic acid
CID 54509091
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
15-phenylpentadecanoic acid
CID 2737151
(Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid
CID 176888341
tetradeca-5,8-dienedioic acid
CID 54091580
7-(3-sulfinophenyl)heptanoic acid
CID 134260995
8-(3-nitrophenyl)octanoic acid
CID 57120738
(4Z)-hexadeca-4,7,10-trienedioic acid
CID 86752598
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999

Frequently Asked Questions

What is the IUPAC name of 19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid?
The IUPAC name of 19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid (CID 175906228) is 19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid.
What is the SMILES notation for 19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid?
The canonical SMILES for 19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid is O=C(O)CCCCCCCC=CCC=CCCCCCCc1cccc(CCCCCCC=CCC=CCCCCCCCC(=O)O)c1.
What is the InChIKey of 19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid?
The InChIKey is ALFUVXUSPITJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O4/c45-43(46)38-31-27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-34-41-36-33-37-42(40-41)35-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-39-44(47)48/h3-10,33,36-37,40H,1-2,11-32,34-35,38-39H2,(H,45,46)(H,47,48).
What are the key properties of 19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid?
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid has a molecular weight of 663.04 g/mol, XLogP of 13.31, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid is sourced from PubChem (CID 175906228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).