icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C40H72O2 — CID 91750352

IUPACicosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32H,3-11,13,15-17,19,21-23,25,27-29,31,33-39H2,1-2H3/b14-12-,20-18-,26-24-,32-30-
InChIKeyGVQSBNGRZGAXTP-NBORNWBVSA-N
MW585.01 g/mol
LogP13.72
Rot. Bonds33

About icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 91750352) has the molecular formula C40H72O2 and a molecular weight of 585.01 g/mol. Its IUPAC name is icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Nameicosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID91750352
Molecular FormulaC40H72O2
Molecular Weight585.01 g/mol
Exact Mass584.55
IUPAC Nameicosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32H,3-11,13,15-17,19,21-23,25,27-29,31,33-39H2,1-2H3/b14-12-,20-18-,26-24-,32-30-
InChIKeyGVQSBNGRZGAXTP-NBORNWBVSA-N
XLogP13.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 513.72
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 91750352) is icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is GVQSBNGRZGAXTP-NBORNWBVSA-N. The full InChI is InChI=1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32H,3-11,13,15-17,19,21-23,25,27-29,31,33-39H2,1-2H3/b14-12-,20-18-,26-24-,32-30-.
What are the key properties of icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 585.01 g/mol, XLogP of 13.72, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 91750352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).