(5E,8E,11E)-icosa-5,8,11-trienoyl chloride

C20H33ClO — CID 90092049

IUPAC(5E,8E,11E)-icosa-5,8,11-trienoyl chloride
SMILESCCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)Cl
InChIInChI=1S/C20H33ClO/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/b10-9+,13-12+,16-15+
InChIKeyLFXUEXQARMLAPG-WYTUUNCASA-N
MW324.94 g/mol
LogP7.12
Rot. Bonds15

About (5E,8E,11E)-icosa-5,8,11-trienoyl chloride

(5E,8E,11E)-icosa-5,8,11-trienoyl chloride (PubChem CID 90092049) has the molecular formula C20H33ClO and a molecular weight of 324.94 g/mol. Its IUPAC name is (5E,8E,11E)-icosa-5,8,11-trienoyl chloride.

Molecular Properties

Compound Name(5E,8E,11E)-icosa-5,8,11-trienoyl chloride
PubChem CID90092049
Molecular FormulaC20H33ClO
Molecular Weight324.94 g/mol
Exact Mass324.22
IUPAC Name(5E,8E,11E)-icosa-5,8,11-trienoyl chloride
SMILESCCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)Cl
InChIInChI=1S/C20H33ClO/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/b10-9+,13-12+,16-15+
InChIKeyLFXUEXQARMLAPG-WYTUUNCASA-N
XLogP7.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.94
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(11Z,14Z)-icosa-11,14-dienoyl chloride
CID 124636194
(E)-hexadec-9-enoyl chloride
CID 6272807
hexadec-9-enoyl chloride
CID 5109845
(Z)-octadec-6-enoyl chloride
CID 87496565
(Z)-heptadec-10-enoyl chloride
CID 14430044
(Z)-octadec-9-enoyl chloride;dihydrochloride
CID 141041572
CID 87290377
CID 87290377
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;nonanedioic acid
CID 161210613
(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid
CID 87638416
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036

Frequently Asked Questions

What is the IUPAC name of (5E,8E,11E)-icosa-5,8,11-trienoyl chloride?
The IUPAC name of (5E,8E,11E)-icosa-5,8,11-trienoyl chloride (CID 90092049) is (5E,8E,11E)-icosa-5,8,11-trienoyl chloride.
What is the SMILES notation for (5E,8E,11E)-icosa-5,8,11-trienoyl chloride?
The canonical SMILES for (5E,8E,11E)-icosa-5,8,11-trienoyl chloride is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)Cl.
What is the InChIKey of (5E,8E,11E)-icosa-5,8,11-trienoyl chloride?
The InChIKey is LFXUEXQARMLAPG-WYTUUNCASA-N. The full InChI is InChI=1S/C20H33ClO/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/b10-9+,13-12+,16-15+.
What are the key properties of (5E,8E,11E)-icosa-5,8,11-trienoyl chloride?
(5E,8E,11E)-icosa-5,8,11-trienoyl chloride has a molecular weight of 324.94 g/mol, XLogP of 7.12, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,11E)-icosa-5,8,11-trienoyl chloride is sourced from PubChem (CID 90092049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).