(4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride

C20H27ClO — CID 19759922

IUPAC(4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride
SMILESC=CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)Cl
InChIInChI=1S/C20H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2,4-5,7-8,10-11,13-14,16-17H,1,3,6,9,12,15,18-19H2/b5-4+,8-7+,11-10+,14-13+,17-16+
InChIKeyGYULIZOLNSQTTG-ZACMJQCDSA-N
MW318.89 g/mol
LogP6.45
Rot. Bonds13

About (4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride

(4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride (PubChem CID 19759922) has the molecular formula C20H27ClO and a molecular weight of 318.89 g/mol. Its IUPAC name is (4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride.

Molecular Properties

Compound Name(4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride
PubChem CID19759922
Molecular FormulaC20H27ClO
Molecular Weight318.89 g/mol
Exact Mass318.18
IUPAC Name(4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride
SMILESC=CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)Cl
InChIInChI=1S/C20H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2,4-5,7-8,10-11,13-14,16-17H,1,3,6,9,12,15,18-19H2/b5-4+,8-7+,11-10+,14-13+,17-16+
InChIKeyGYULIZOLNSQTTG-ZACMJQCDSA-N
XLogP6.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.89
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride?
The IUPAC name of (4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride (CID 19759922) is (4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride.
What is the SMILES notation for (4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride?
The canonical SMILES for (4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride is C=CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)Cl.
What is the InChIKey of (4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride?
The InChIKey is GYULIZOLNSQTTG-ZACMJQCDSA-N. The full InChI is InChI=1S/C20H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2,4-5,7-8,10-11,13-14,16-17H,1,3,6,9,12,15,18-19H2/b5-4+,8-7+,11-10+,14-13+,17-16+.
What are the key properties of (4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride?
(4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride has a molecular weight of 318.89 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E,10E,13E,16E)-icosa-4,7,10,13,16,19-hexaenoyl chloride is sourced from PubChem (CID 19759922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).