ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate

C24H36O3 — CID 73432297

IUPACethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCC(O)C=CC=CC=CC=CC=CC=CC(=O)OCC
InChIInChI=1S/C24H36O3/c1-3-5-6-7-14-17-20-23(25)21-18-15-12-10-8-9-11-13-16-19-22-24(26)27-4-2/h8-13,15-16,18-19,21-23,25H,3-7,14,17,20H2,1-2H3
InChIKeyKRCGDOPYYGZZEK-UHFFFAOYSA-N
MW372.55 g/mol
LogP6.00
Rot. Bonds15

About ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate

ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate (PubChem CID 73432297) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Nameethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate
PubChem CID73432297
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Nameethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCC(O)C=CC=CC=CC=CC=CC=CC(=O)OCC
InChIInChI=1S/C24H36O3/c1-3-5-6-7-14-17-20-23(25)21-18-15-12-10-8-9-11-13-16-19-22-24(26)27-4-2/h8-13,15-16,18-19,21-23,25H,3-7,14,17,20H2,1-2H3
InChIKeyKRCGDOPYYGZZEK-UHFFFAOYSA-N
XLogP6.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2E,4Z,6E,8E,10Z,12E)-14-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 70674061
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trienoic acid
CID 14753472
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
(2E,4E,6Z,8E,10E,12E)-7,14-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 87235348
4-hydroxyoctadec-2-enal
CID 3025772
4-hydroxynonadec-2-enal
CID 3025773
(E)-4-hydroxydec-2-enal
CID 6439956
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
4-hydroxyheptacos-2-enoic acid
CID 88698148

Frequently Asked Questions

What is the IUPAC name of ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate?
The IUPAC name of ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate (CID 73432297) is ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCC(O)C=CC=CC=CC=CC=CC=CC(=O)OCC.
What is the InChIKey of ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate?
The InChIKey is KRCGDOPYYGZZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3/c1-3-5-6-7-14-17-20-23(25)21-18-15-12-10-8-9-11-13-16-19-22-24(26)27-4-2/h8-13,15-16,18-19,21-23,25H,3-7,14,17,20H2,1-2H3.
What are the key properties of ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate?
ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 372.55 g/mol, XLogP of 6.00, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14-hydroxydocosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 73432297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).