2-icos-11-enyltetracos-15-enoic acid

C44H84O2 — CID 54547643

IUPAC2-icos-11-enyltetracos-15-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCC(CCCCCCCCCCC=CCCCCCCCC)C(=O)O
InChIInChI=1S/C44H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-43(44(45)46)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,45,46)
InChIKeyZHQYYTBVCPNAFB-UHFFFAOYSA-N
MW645.15 g/mol
LogP15.88
Rot. Bonds39

About 2-icos-11-enyltetracos-15-enoic acid

2-icos-11-enyltetracos-15-enoic acid (PubChem CID 54547643) has the molecular formula C44H84O2 and a molecular weight of 645.15 g/mol. Its IUPAC name is 2-icos-11-enyltetracos-15-enoic acid.

Molecular Properties

Compound Name2-icos-11-enyltetracos-15-enoic acid
PubChem CID54547643
Molecular FormulaC44H84O2
Molecular Weight645.15 g/mol
Exact Mass644.65
IUPAC Name2-icos-11-enyltetracos-15-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCC(CCCCCCCCCCC=CCCCCCCCC)C(=O)O
InChIInChI=1S/C44H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-43(44(45)46)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,45,46)
InChIKeyZHQYYTBVCPNAFB-UHFFFAOYSA-N
XLogP15.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.15
LogP ≤ 515.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
2-propylheptadec-5-enoic acid
CID 91495561
2-propyloctadec-5-enoic acid
CID 141120150
2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid
CID 174214794
16-methyl-2-octadecyldocos-13-enoic acid
CID 174214728
13-methyl-2-tetradecyltetracos-15-enoic acid
CID 174214891

Frequently Asked Questions

What is the IUPAC name of 2-icos-11-enyltetracos-15-enoic acid?
The IUPAC name of 2-icos-11-enyltetracos-15-enoic acid (CID 54547643) is 2-icos-11-enyltetracos-15-enoic acid.
What is the SMILES notation for 2-icos-11-enyltetracos-15-enoic acid?
The canonical SMILES for 2-icos-11-enyltetracos-15-enoic acid is CCCCCCCCC=CCCCCCCCCCCCCC(CCCCCCCCCCC=CCCCCCCCC)C(=O)O.
What is the InChIKey of 2-icos-11-enyltetracos-15-enoic acid?
The InChIKey is ZHQYYTBVCPNAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-43(44(45)46)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,45,46).
What are the key properties of 2-icos-11-enyltetracos-15-enoic acid?
2-icos-11-enyltetracos-15-enoic acid has a molecular weight of 645.15 g/mol, XLogP of 15.88, 39 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icos-11-enyltetracos-15-enoic acid is sourced from PubChem (CID 54547643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).