carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene

C21H36O5 — CID 88652465

IUPACcarbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene
SMILESCCCCC=CCC=CC=CC(CC=CCCCCC)OO.O=C(O)O
InChIInChI=1S/C20H34O2.CH2O3/c1-3-5-7-9-11-12-13-15-17-19-20(22-21)18-16-14-10-8-6-4-2;2-1(3)4/h9,11,13-17,19-21H,3-8,10,12,18H2,1-2H3;(H2,2,3,4)
InChIKeyOYYQVRFVBPPRSA-UHFFFAOYSA-N
MW368.51 g/mol
LogP6.84
Rot. Bonds14

About carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene

carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene (PubChem CID 88652465) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene.

Molecular Properties

Compound Namecarbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene
PubChem CID88652465
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Namecarbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene
SMILESCCCCC=CCC=CC=CC(CC=CCCCCC)OO.O=C(O)O
InChIInChI=1S/C20H34O2.CH2O3/c1-3-5-7-9-11-12-13-15-17-19-20(22-21)18-16-14-10-8-6-4-2;2-1(3)4/h9,11,13-17,19-21H,3-8,10,12,18H2,1-2H3;(H2,2,3,4)
InChIKeyOYYQVRFVBPPRSA-UHFFFAOYSA-N
XLogP6.84
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

12-hydroperoxyicosa-5,8,10,14-tetraene
CID 88652466
(5Z,8Z,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
CID 5283174
(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid
CID 86289456
14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
CID 162821597
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 6526320
13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 53394279
(13S)-13-hydroperoxyoctadeca-6,9,11-trienoic acid
CID 57357406
(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate
CID 86289458
(2E,4Z)-deca-2,4-dienal;ethane;(6Z,10E,12Z)-9-hydroperoxyoctadeca-6,10,12-trienoic acid;(Z)-non-3-enal;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
CID 163966130
(5E,8Z,11Z,13Z)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
CID 6440418
(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 102571770
(8Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosa-8,10,13,15,19-pentaenoic acid
CID 121295244

Frequently Asked Questions

What is the IUPAC name of carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene?
The IUPAC name of carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene (CID 88652465) is carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene.
What is the SMILES notation for carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene?
The canonical SMILES for carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene is CCCCC=CCC=CC=CC(CC=CCCCCC)OO.O=C(O)O.
What is the InChIKey of carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene?
The InChIKey is OYYQVRFVBPPRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2.CH2O3/c1-3-5-7-9-11-12-13-15-17-19-20(22-21)18-16-14-10-8-6-4-2;2-1(3)4/h9,11,13-17,19-21H,3-8,10,12,18H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene?
carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene has a molecular weight of 368.51 g/mol, XLogP of 6.84, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;12-hydroperoxyicosa-5,8,10,14-tetraene is sourced from PubChem (CID 88652465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).