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

C36H64O2 — CID 91750312

IUPAChexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H64O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28H,3-10,12,14-16,18,20,23-25,27,29-35H2,1-2H3/b13-11-,19-17-,22-21-,28-26-
InChIKeyWDZUHOOLQVWVLI-DCSOTDLTSA-N
MW528.91 g/mol
LogP12.16
Rot. Bonds29

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

hexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 91750312) has the molecular formula C36H64O2 and a molecular weight of 528.91 g/mol. Its IUPAC name is hexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Namehexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID91750312
Molecular FormulaC36H64O2
Molecular Weight528.91 g/mol
Exact Mass528.49
IUPAC Namehexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H64O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28H,3-10,12,14-16,18,20,23-25,27,29-35H2,1-2H3/b13-11-,19-17-,22-21-,28-26-
InChIKeyWDZUHOOLQVWVLI-DCSOTDLTSA-N
XLogP12.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 512.16
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 hexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of hexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 91750312) is hexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for hexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for hexadecyl (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)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is WDZUHOOLQVWVLI-DCSOTDLTSA-N. The full InChI is InChI=1S/C36H64O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28H,3-10,12,14-16,18,20,23-25,27,29-35H2,1-2H3/b13-11-,19-17-,22-21-,28-26-.
What are the key properties of hexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
hexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 528.91 g/mol, XLogP of 12.16, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 91750312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).