2-methoxypentacosanoic acid

C26H52O3 — CID 10476799

IUPAC2-methoxypentacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(=O)O
InChIInChI=1S/C26H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(29-2)26(27)28/h25H,3-24H2,1-2H3,(H,27,28)
InChIKeyZSCKQKXNKBBCKS-UHFFFAOYSA-N
MW412.70 g/mol
LogP8.69
Rot. Bonds24

About 2-methoxypentacosanoic acid

2-methoxypentacosanoic acid (PubChem CID 10476799) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is 2-methoxypentacosanoic acid.

Molecular Properties

Compound Name2-methoxypentacosanoic acid
PubChem CID10476799
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Name2-methoxypentacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(OC)C(=O)O
InChIInChI=1S/C26H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(29-2)26(27)28/h25H,3-24H2,1-2H3,(H,27,28)
InChIKeyZSCKQKXNKBBCKS-UHFFFAOYSA-N
XLogP8.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.69
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

2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
(2S)-2-methoxyhexanoic acid
CID 129373931
(Z)-2-methoxyoctadec-9-enoic acid
CID 46235517
2,7-dimethoxyoctanedioic acid
CID 22717305
4-methoxydecan-3-one
CID 83226087
4-methoxyundecan-3-one
CID 83225236
2-ethoxyicosanoic acid
CID 86106777
2-cyanatooctanoic acid
CID 146513999
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
2-decoxydecanoic acid
CID 152638766

Frequently Asked Questions

What is the IUPAC name of 2-methoxypentacosanoic acid?
The IUPAC name of 2-methoxypentacosanoic acid (CID 10476799) is 2-methoxypentacosanoic acid.
What is the SMILES notation for 2-methoxypentacosanoic acid?
The canonical SMILES for 2-methoxypentacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC(OC)C(=O)O.
What is the InChIKey of 2-methoxypentacosanoic acid?
The InChIKey is ZSCKQKXNKBBCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(29-2)26(27)28/h25H,3-24H2,1-2H3,(H,27,28).
What are the key properties of 2-methoxypentacosanoic acid?
2-methoxypentacosanoic acid has a molecular weight of 412.70 g/mol, XLogP of 8.69, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypentacosanoic acid is sourced from PubChem (CID 10476799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).