6,9,12-trimethoxyoctadecanoic acid

C21H42O5 — CID 22371562

IUPAC6,9,12-trimethoxyoctadecanoic acid
SMILESCCCCCCC(CCC(CCC(CCCCC(=O)O)OC)OC)OC
InChIInChI=1S/C21H42O5/c1-5-6-7-8-11-18(24-2)14-16-20(26-4)17-15-19(25-3)12-9-10-13-21(22)23/h18-20H,5-17H2,1-4H3,(H,22,23)
InChIKeyJGZJLAZSRBSTSO-UHFFFAOYSA-N
MW374.56 g/mol
LogP5.21
Rot. Bonds19

About 6,9,12-trimethoxyoctadecanoic acid

6,9,12-trimethoxyoctadecanoic acid (PubChem CID 22371562) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is 6,9,12-trimethoxyoctadecanoic acid.

Molecular Properties

Compound Name6,9,12-trimethoxyoctadecanoic acid
PubChem CID22371562
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Name6,9,12-trimethoxyoctadecanoic acid
SMILESCCCCCCC(CCC(CCC(CCCCC(=O)O)OC)OC)OC
InChIInChI=1S/C21H42O5/c1-5-6-7-8-11-18(24-2)14-16-20(26-4)17-15-19(25-3)12-9-10-13-21(22)23/h18-20H,5-17H2,1-4H3,(H,22,23)
InChIKeyJGZJLAZSRBSTSO-UHFFFAOYSA-N
XLogP5.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13-methoxyhenicosanoic acid
CID 15389271
7,9,13-trimethoxyoctadecanoic acid
CID 22371558
4-methoxydodecanoic acid
CID 141170784
13-hydroperoxyoctadecanoic acid
CID 86209099
3-methoxynonanoic acid
CID 139673009
9-nonanoyloxyhexacosanoic acid
CID 138288066
7-hexadecanoyloxyoctadecanoic acid
CID 86290207
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of 6,9,12-trimethoxyoctadecanoic acid?
The IUPAC name of 6,9,12-trimethoxyoctadecanoic acid (CID 22371562) is 6,9,12-trimethoxyoctadecanoic acid.
What is the SMILES notation for 6,9,12-trimethoxyoctadecanoic acid?
The canonical SMILES for 6,9,12-trimethoxyoctadecanoic acid is CCCCCCC(CCC(CCC(CCCCC(=O)O)OC)OC)OC.
What is the InChIKey of 6,9,12-trimethoxyoctadecanoic acid?
The InChIKey is JGZJLAZSRBSTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c1-5-6-7-8-11-18(24-2)14-16-20(26-4)17-15-19(25-3)12-9-10-13-21(22)23/h18-20H,5-17H2,1-4H3,(H,22,23).
What are the key properties of 6,9,12-trimethoxyoctadecanoic acid?
6,9,12-trimethoxyoctadecanoic acid has a molecular weight of 374.56 g/mol, XLogP of 5.21, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,12-trimethoxyoctadecanoic acid is sourced from PubChem (CID 22371562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).