ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate

C24H36O2 — CID 170988022

IUPACethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate
SMILES[2H]C(=CC=CC=CC=CCCCCCCCCC)C([2H])=C([2H])C([2H])=C([2H])C(=O)OCC
InChIInChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3/i19D,20D,21D,22D,23D
InChIKeyTYLNXKAVUJJPMU-MIEZRAGMSA-N
MW361.58 g/mol
LogP7.03
Rot. Bonds15

About ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate

ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate (PubChem CID 170988022) has the molecular formula C24H36O2 and a molecular weight of 361.58 g/mol. Its IUPAC name is ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Nameethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate
PubChem CID170988022
Molecular FormulaC24H36O2
Molecular Weight361.58 g/mol
Exact Mass361.30
IUPAC Nameethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate
SMILES[2H]C(=CC=CC=CC=CCCCCCCCCC)C([2H])=C([2H])C([2H])=C([2H])C(=O)OCC
InChIInChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3/i19D,20D,21D,22D,23D
InChIKeyTYLNXKAVUJJPMU-MIEZRAGMSA-N
XLogP7.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.58
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
ethyl octadeca-9,11-dienoate
CID 71333061
ethyl octadeca-5,10,12-trienoate
CID 71346061
ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate
CID 23252965
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
ethyl octadec-8-enoate
CID 71350628
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl (16Z)-docosa-2,13,16-trienoate
CID 175935939

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate?
The IUPAC name of ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate (CID 170988022) is ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate is [2H]C(=CC=CC=CC=CCCCCCCCCC)C([2H])=C([2H])C([2H])=C([2H])C(=O)OCC.
What is the InChIKey of ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate?
The InChIKey is TYLNXKAVUJJPMU-MIEZRAGMSA-N. The full InChI is InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3/i19D,20D,21D,22D,23D.
What are the key properties of ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate?
ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 361.58 g/mol, XLogP of 7.03, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,5,6-pentadeuteriodocosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 170988022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).