methyl 11-methylicosa-5,8,11,14,17-pentaenoate

C22H34O2 — CID 123385546

IUPACmethyl 11-methylicosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=C(C)CC=CCC=CCCCC(=O)OC
InChIInChI=1S/C22H34O2/c1-4-5-6-7-9-12-15-18-21(2)19-16-13-10-8-11-14-17-20-22(23)24-3/h5-6,8-9,11-13,16,18H,4,7,10,14-15,17,19-20H2,1-3H3
InChIKeyIVHAQTKPVFEROQ-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.47
Rot. Bonds13

About methyl 11-methylicosa-5,8,11,14,17-pentaenoate

methyl 11-methylicosa-5,8,11,14,17-pentaenoate (PubChem CID 123385546) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is methyl 11-methylicosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Namemethyl 11-methylicosa-5,8,11,14,17-pentaenoate
PubChem CID123385546
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Namemethyl 11-methylicosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=C(C)CC=CCC=CCCCC(=O)OC
InChIInChI=1S/C22H34O2/c1-4-5-6-7-9-12-15-18-21(2)19-16-13-10-8-11-14-17-20-22(23)24-3/h5-6,8-9,11-13,16,18H,4,7,10,14-15,17,19-20H2,1-3H3
InChIKeyIVHAQTKPVFEROQ-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.47
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'}

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Related Compounds

sulfanyl 11-methylicosa-5,8,11,14,17-pentaenoate
CID 123431287
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
13-methyldocosa-7,10,13,16,19-pentaen-3-one
CID 123703858
methyl dodeca-6,9-dienoate
CID 123311078
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate
CID 101177458
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (Z)-octadec-15-enoate
CID 12963319

Frequently Asked Questions

What is the IUPAC name of methyl 11-methylicosa-5,8,11,14,17-pentaenoate?
The IUPAC name of methyl 11-methylicosa-5,8,11,14,17-pentaenoate (CID 123385546) is methyl 11-methylicosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for methyl 11-methylicosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for methyl 11-methylicosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=C(C)CC=CCC=CCCCC(=O)OC.
What is the InChIKey of methyl 11-methylicosa-5,8,11,14,17-pentaenoate?
The InChIKey is IVHAQTKPVFEROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-4-5-6-7-9-12-15-18-21(2)19-16-13-10-8-11-14-17-20-22(23)24-3/h5-6,8-9,11-13,16,18H,4,7,10,14-15,17,19-20H2,1-3H3.
What are the key properties of methyl 11-methylicosa-5,8,11,14,17-pentaenoate?
methyl 11-methylicosa-5,8,11,14,17-pentaenoate has a molecular weight of 330.51 g/mol, XLogP of 6.47, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-methylicosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 123385546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).