docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid

C44H68O4 — CID 87118761

IUPACdocosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O.CCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O
InChIInChI=1S/2C22H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h12-21H,2-11H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b;4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyAARHUEIKDNKDQE-GLJILUMKSA-N
MW661.02 g/mol
LogP13.55
Rot. Bonds30

About docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid

docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid (PubChem CID 87118761) has the molecular formula C44H68O4 and a molecular weight of 661.02 g/mol. Its IUPAC name is docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid.

Molecular Properties

Compound Namedocosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
PubChem CID87118761
Molecular FormulaC44H68O4
Molecular Weight661.02 g/mol
Exact Mass660.51
IUPAC Namedocosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O.CCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O
InChIInChI=1S/2C22H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h12-21H,2-11H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b;4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyAARHUEIKDNKDQE-GLJILUMKSA-N
XLogP13.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.02
LogP ≤ 513.55
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid
CID 118104873
icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid
CID 87445030
octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)
CID 161443893
(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid
CID 88741992
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87369263
(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid
CID 5312496
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87318881
(11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid
CID 175476715
octadeca-6,9,11-trienoic acid
CID 85068576
(7Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-7,9,12,15,18,21-hexaenoic acid
CID 131769829
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 91820710
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198

Frequently Asked Questions

What is the IUPAC name of docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid?
The IUPAC name of docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid (CID 87118761) is docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid.
What is the SMILES notation for docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid?
The canonical SMILES for docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O.CCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O.
What is the InChIKey of docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid?
The InChIKey is AARHUEIKDNKDQE-GLJILUMKSA-N. The full InChI is InChI=1S/2C22H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h12-21H,2-11H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b;4-3-,7-6-,10-9-,13-12-,16-15-.
What are the key properties of docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid?
docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid has a molecular weight of 661.02 g/mol, XLogP of 13.55, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid is sourced from PubChem (CID 87118761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).