1-chloroethyl octadeca-9,12,15-trienoate

C20H33ClO2 — CID 54254248

IUPAC1-chloroethyl octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OC(C)Cl
InChIInChI=1S/C20H33ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)23-19(2)21/h4-5,7-8,10-11,19H,3,6,9,12-18H2,1-2H3
InChIKeyQYXBTAXDGHGJAS-UHFFFAOYSA-N
MW340.94 g/mol
LogP6.70
Rot. Bonds14

About 1-chloroethyl octadeca-9,12,15-trienoate

1-chloroethyl octadeca-9,12,15-trienoate (PubChem CID 54254248) has the molecular formula C20H33ClO2 and a molecular weight of 340.94 g/mol. Its IUPAC name is 1-chloroethyl octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name1-chloroethyl octadeca-9,12,15-trienoate
PubChem CID54254248
Molecular FormulaC20H33ClO2
Molecular Weight340.94 g/mol
Exact Mass340.22
IUPAC Name1-chloroethyl octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OC(C)Cl
InChIInChI=1S/C20H33ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)23-19(2)21/h4-5,7-8,10-11,19H,3,6,9,12-18H2,1-2H3
InChIKeyQYXBTAXDGHGJAS-UHFFFAOYSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.94
LogP ≤ 56.70
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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Related Compounds

1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 11674746
3-methylbutan-2-yl (5Z,8Z,11Z,14Z,17Z,20Z)-tricosa-5,8,11,14,17,20-hexaenoate
CID 140882591
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
CID 165250834
[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 131765837
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate
CID 165329968
[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 131766171
[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
CID 138266614
2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 165237512
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoate
CID 165290552
[3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoate
CID 138218536
[1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate
CID 138242693
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
CID 165189332

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl octadeca-9,12,15-trienoate?
The IUPAC name of 1-chloroethyl octadeca-9,12,15-trienoate (CID 54254248) is 1-chloroethyl octadeca-9,12,15-trienoate.
What is the SMILES notation for 1-chloroethyl octadeca-9,12,15-trienoate?
The canonical SMILES for 1-chloroethyl octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OC(C)Cl.
What is the InChIKey of 1-chloroethyl octadeca-9,12,15-trienoate?
The InChIKey is QYXBTAXDGHGJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)23-19(2)21/h4-5,7-8,10-11,19H,3,6,9,12-18H2,1-2H3.
What are the key properties of 1-chloroethyl octadeca-9,12,15-trienoate?
1-chloroethyl octadeca-9,12,15-trienoate has a molecular weight of 340.94 g/mol, XLogP of 6.70, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl octadeca-9,12,15-trienoate is sourced from PubChem (CID 54254248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).