13-methoxyhenicosanoic acid

C22H44O3 — CID 15389271

IUPAC13-methoxyhenicosanoic acid
SMILESCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC
InChIInChI=1S/C22H44O3/c1-3-4-5-6-12-15-18-21(25-2)19-16-13-10-8-7-9-11-14-17-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)
InChIKeyMZXNTCGVKVBBBA-UHFFFAOYSA-N
MW356.59 g/mol
LogP7.13
Rot. Bonds20

About 13-methoxyhenicosanoic acid

13-methoxyhenicosanoic acid (PubChem CID 15389271) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 13-methoxyhenicosanoic acid.

Molecular Properties

Compound Name13-methoxyhenicosanoic acid
PubChem CID15389271
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name13-methoxyhenicosanoic acid
SMILESCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC
InChIInChI=1S/C22H44O3/c1-3-4-5-6-12-15-18-21(25-2)19-16-13-10-8-7-9-11-14-17-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)
InChIKeyMZXNTCGVKVBBBA-UHFFFAOYSA-N
XLogP7.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,9,12-trimethoxyoctadecanoic acid
CID 22371562
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 13-methoxyhenicosanoic acid?
The IUPAC name of 13-methoxyhenicosanoic acid (CID 15389271) is 13-methoxyhenicosanoic acid.
What is the SMILES notation for 13-methoxyhenicosanoic acid?
The canonical SMILES for 13-methoxyhenicosanoic acid is CCCCCCCCC(CCCCCCCCCCCC(=O)O)OC.
What is the InChIKey of 13-methoxyhenicosanoic acid?
The InChIKey is MZXNTCGVKVBBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-3-4-5-6-12-15-18-21(25-2)19-16-13-10-8-7-9-11-14-17-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24).
What are the key properties of 13-methoxyhenicosanoic acid?
13-methoxyhenicosanoic acid has a molecular weight of 356.59 g/mol, XLogP of 7.13, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxyhenicosanoic acid is sourced from PubChem (CID 15389271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).