(5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid

C20H34O2 — CID 171042774

IUPAC(5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid
SMILES[2H]/C(CCCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(\[2H])CCCCCCCC
InChIInChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9+,13-12-,16-15-/i9D,10D,12D,13D,15D,16D
InChIKeyUNSRRHDPHVZAHH-LNKXIWGASA-N
MW312.53 g/mol
LogP6.44
Rot. Bonds15

About (5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid

(5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid (PubChem CID 171042774) has the molecular formula C20H34O2 and a molecular weight of 312.53 g/mol. Its IUPAC name is (5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid.

Molecular Properties

Compound Name(5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid
PubChem CID171042774
Molecular FormulaC20H34O2
Molecular Weight312.53 g/mol
Exact Mass312.29
IUPAC Name(5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid
SMILES[2H]/C(CCCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(\[2H])CCCCCCCC
InChIInChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9+,13-12-,16-15-/i9D,10D,12D,13D,15D,16D
InChIKeyUNSRRHDPHVZAHH-LNKXIWGASA-N
XLogP6.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.53
LogP ≤ 56.44
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'}

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Related Compounds

5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoic acid
CID 53394032
(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
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
(Z)-tricos-5-enoic acid
CID 170849785
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671
CID 87290377
CID 87290377
(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
CID 15613193
(5Z,9Z)-triaconta-5,9-dienoic acid
CID 14753662
(5E,9E)-triaconta-5,9-dienoic acid
CID 14753661
(5Z,9Z)-heptacosa-5,9-dienoic acid
CID 44567153

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid?
The IUPAC name of (5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid (CID 171042774) is (5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid.
What is the SMILES notation for (5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid?
The canonical SMILES for (5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid is [2H]/C(CCCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(\[2H])CCCCCCCC.
What is the InChIKey of (5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid?
The InChIKey is UNSRRHDPHVZAHH-LNKXIWGASA-N. The full InChI is InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9+,13-12-,16-15-/i9D,10D,12D,13D,15D,16D.
What are the key properties of (5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid?
(5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid has a molecular weight of 312.53 g/mol, XLogP of 6.44, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11E)-5,6,8,9,11,12-hexadeuterioicosa-5,8,11-trienoic acid is sourced from PubChem (CID 171042774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).