methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate

C23H38O2 — CID 54043978

IUPACmethyl 7,7-dimethylicosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CC(C)(C)C=CCCCC(=O)OC
InChIInChI=1S/C23H38O2/c1-5-6-7-8-9-10-11-12-13-14-17-20-23(2,3)21-18-15-16-19-22(24)25-4/h9-10,12-13,17-18,20-21H,5-8,11,14-16,19H2,1-4H3
InChIKeyLOGQSFXUICJLSF-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.94
Rot. Bonds14

About methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate

methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate (PubChem CID 54043978) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Namemethyl 7,7-dimethylicosa-5,8,11,14-tetraenoate
PubChem CID54043978
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Namemethyl 7,7-dimethylicosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CC(C)(C)C=CCCCC(=O)OC
InChIInChI=1S/C23H38O2/c1-5-6-7-8-9-10-11-12-13-14-17-20-23(2,3)21-18-15-16-19-22(24)25-4/h9-10,12-13,17-18,20-21H,5-8,11,14-16,19H2,1-4H3
InChIKeyLOGQSFXUICJLSF-UHFFFAOYSA-N
XLogP6.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.94
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

methyl (5E,8E,11E,14E)-10,10-dimethylicosa-5,8,11,14-tetraenoate
CID 88722092
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl icosa-8,11,14-trienoate
CID 519411
methyl octadeca-6,9-dienoate
CID 549027
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl (Z)-undec-5-enoate
CID 11469683
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
methyl (4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z)-tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate
CID 10255583
methyl dodec-5-enoate
CID 86010951
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579

Frequently Asked Questions

What is the IUPAC name of methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate?
The IUPAC name of methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate (CID 54043978) is methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate.
What is the SMILES notation for methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate?
The canonical SMILES for methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CC(C)(C)C=CCCCC(=O)OC.
What is the InChIKey of methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate?
The InChIKey is LOGQSFXUICJLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-5-6-7-8-9-10-11-12-13-14-17-20-23(2,3)21-18-15-16-19-22(24)25-4/h9-10,12-13,17-18,20-21H,5-8,11,14-16,19H2,1-4H3.
What are the key properties of methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate?
methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate has a molecular weight of 346.56 g/mol, XLogP of 6.94, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 54043978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).