5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid

C20H32O2 — CID 53394032

IUPAC5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid
SMILES[2H]C(CCCCC)=C([2H])CC([2H])=C([2H])CC([2H])=C([2H])CC([2H])=C([2H])CCCC(=O)O
InChIInChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/i6D,7D,9D,10D,12D,13D,15D,16D
InChIKeyYZXBAPSDXZZRGB-IEJSZXIUSA-N
MW312.52 g/mol
LogP6.22
Rot. Bonds14

About 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid

5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid (PubChem CID 53394032) has the molecular formula C20H32O2 and a molecular weight of 312.52 g/mol. Its IUPAC name is 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid.

Molecular Properties

Compound Name5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid
PubChem CID53394032
Molecular FormulaC20H32O2
Molecular Weight312.52 g/mol
Exact Mass312.29
IUPAC Name5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid
SMILES[2H]C(CCCCC)=C([2H])CC([2H])=C([2H])CC([2H])=C([2H])CC([2H])=C([2H])CCCC(=O)O
InChIInChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/i6D,7D,9D,10D,12D,13D,15D,16D
InChIKeyYZXBAPSDXZZRGB-IEJSZXIUSA-N
XLogP6.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid
CID 171042774
(9Z,12E)-9,10,12,13-tetradeuteriooctadeca-9,12-dienoic acid
CID 171042595
2-[[(5Z,8Z,11Z,14E)-5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoyl]amino]acetic acid
CID 171042666
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865
(5E,8E,14E)-icosa-5,8,14-trienoic acid
CID 6439516
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
(Z)-tricos-5-enoic acid
CID 170849785
octadeca-5,8,12-trienoic acid
CID 173410931

Frequently Asked Questions

What is the IUPAC name of 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid?
The IUPAC name of 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid (CID 53394032) is 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid.
What is the SMILES notation for 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid?
The canonical SMILES for 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid is [2H]C(CCCCC)=C([2H])CC([2H])=C([2H])CC([2H])=C([2H])CC([2H])=C([2H])CCCC(=O)O.
What is the InChIKey of 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid?
The InChIKey is YZXBAPSDXZZRGB-IEJSZXIUSA-N. The full InChI is InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/i6D,7D,9D,10D,12D,13D,15D,16D.
What are the key properties of 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid?
5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid has a molecular weight of 312.52 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid is sourced from PubChem (CID 53394032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).