2-(methoxymethoxy)-4-pentadecylbenzoic acid

C24H40O4 — CID 3756211

IUPAC2-(methoxymethoxy)-4-pentadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OCOC)c1
InChIInChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-18-22(24(25)26)23(19-21)28-20-27-2/h17-19H,3-16,20H2,1-2H3,(H,25,26)
InChIKeyUVTQQWFWHJXZJG-UHFFFAOYSA-N
MW392.58 g/mol
LogP7.00
Rot. Bonds18

About 2-(methoxymethoxy)-4-pentadecylbenzoic acid

2-(methoxymethoxy)-4-pentadecylbenzoic acid (PubChem CID 3756211) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-(methoxymethoxy)-4-pentadecylbenzoic acid.

Molecular Properties

Compound Name2-(methoxymethoxy)-4-pentadecylbenzoic acid
PubChem CID3756211
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name2-(methoxymethoxy)-4-pentadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OCOC)c1
InChIInChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-18-22(24(25)26)23(19-21)28-20-27-2/h17-19H,3-16,20H2,1-2H3,(H,25,26)
InChIKeyUVTQQWFWHJXZJG-UHFFFAOYSA-N
XLogP7.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-butoxy-4-ethylbenzoic acid
CID 174580616
2-fluoro-4-nonylbenzoic acid
CID 57292315
5-dodecyl-2-sulfooxybenzoic acid
CID 19779159
2-cyano-4-hexylbenzoic acid
CID 19979097
sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-hexylphenolate
CID 101311048
2-octadecoxyterephthalic acid
CID 142668937
2-bromo-4-pentylbenzoic acid
CID 15327817
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
4-decoxy-2-hexoxybenzoic acid
CID 141156533

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethoxy)-4-pentadecylbenzoic acid?
The IUPAC name of 2-(methoxymethoxy)-4-pentadecylbenzoic acid (CID 3756211) is 2-(methoxymethoxy)-4-pentadecylbenzoic acid.
What is the SMILES notation for 2-(methoxymethoxy)-4-pentadecylbenzoic acid?
The canonical SMILES for 2-(methoxymethoxy)-4-pentadecylbenzoic acid is CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OCOC)c1.
What is the InChIKey of 2-(methoxymethoxy)-4-pentadecylbenzoic acid?
The InChIKey is UVTQQWFWHJXZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-18-22(24(25)26)23(19-21)28-20-27-2/h17-19H,3-16,20H2,1-2H3,(H,25,26).
What are the key properties of 2-(methoxymethoxy)-4-pentadecylbenzoic acid?
2-(methoxymethoxy)-4-pentadecylbenzoic acid has a molecular weight of 392.58 g/mol, XLogP of 7.00, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethoxy)-4-pentadecylbenzoic acid is sourced from PubChem (CID 3756211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).