methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride

C19H33ClO2 — CID 162316575

IUPACmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC.Cl
InChIInChI=1S/C19H32O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3;1H/b8-7-,11-10-,14-13-;
InChIKeySOYKAAFSVKXRKT-NPSXTYMCSA-N
MW328.92 g/mol
LogP6.17
Rot. Bonds13

About methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride

methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride (PubChem CID 162316575) has the molecular formula C19H33ClO2 and a molecular weight of 328.92 g/mol. Its IUPAC name is methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride.

Molecular Properties

Compound Namemethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
PubChem CID162316575
Molecular FormulaC19H33ClO2
Molecular Weight328.92 g/mol
Exact Mass328.22
IUPAC Namemethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC.Cl
InChIInChI=1S/C19H32O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3;1H/b8-7-,11-10-,14-13-;
InChIKeySOYKAAFSVKXRKT-NPSXTYMCSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.92
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride with MolForge

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Related Compounds

methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl (4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z)-tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate
CID 10255583
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509

Frequently Asked Questions

What is the IUPAC name of methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride?
The IUPAC name of methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride (CID 162316575) is methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride.
What is the SMILES notation for methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride?
The canonical SMILES for methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC.Cl.
What is the InChIKey of methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride?
The InChIKey is SOYKAAFSVKXRKT-NPSXTYMCSA-N. The full InChI is InChI=1S/C19H32O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3;1H/b8-7-,11-10-,14-13-;.
What are the key properties of methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride?
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride has a molecular weight of 328.92 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride is sourced from PubChem (CID 162316575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).