1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C22H33ClO2 — CID 21196832

IUPAC1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(C)Cl
InChIInChI=1S/C22H33ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)25-21(2)23/h4-5,7-8,10-11,13-14,16-17,21H,3,6,9,12,15,18-20H2,1-2H3/b5-4+,8-7+,11-10+,14-13+,17-16+
InChIKeyJTRWJHJWPVCOMO-ZACMJQCDSA-N
MW364.96 g/mol
LogP7.04
Rot. Bonds14

About 1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 21196832) has the molecular formula C22H33ClO2 and a molecular weight of 364.96 g/mol. Its IUPAC name is 1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
PubChem CID21196832
Molecular FormulaC22H33ClO2
Molecular Weight364.96 g/mol
Exact Mass364.22
IUPAC Name1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(C)Cl
InChIInChI=1S/C22H33ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)25-21(2)23/h4-5,7-8,10-11,13-14,16-17,21H,3,6,9,12,15,18-20H2,1-2H3/b5-4+,8-7+,11-10+,14-13+,17-16+
InChIKeyJTRWJHJWPVCOMO-ZACMJQCDSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.96
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of 1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 21196832) is 1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for 1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for 1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(C)Cl.
What is the InChIKey of 1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is JTRWJHJWPVCOMO-ZACMJQCDSA-N. The full InChI is InChI=1S/C22H33ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)25-21(2)23/h4-5,7-8,10-11,13-14,16-17,21H,3,6,9,12,15,18-20H2,1-2H3/b5-4+,8-7+,11-10+,14-13+,17-16+.
What are the key properties of 1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 364.96 g/mol, XLogP of 7.04, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 21196832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).