3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid

C28H46O6 — CID 19091781

IUPAC3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCC(=O)OC)cc(C(=O)O)c1
InChIInChI=1S/C28H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-25-20-24(28(30)31)21-26(22-25)34-23-27(29)32-2/h20-22H,3-19,23H2,1-2H3,(H,30,31)
InChIKeyGXEGACWUHHXMPC-UHFFFAOYSA-N
MW478.67 g/mol
LogP7.58
Rot. Bonds22

About 3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid

3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid (PubChem CID 19091781) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is 3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid.

Molecular Properties

Compound Name3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
PubChem CID19091781
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCC(=O)OC)cc(C(=O)O)c1
InChIInChI=1S/C28H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-25-20-24(28(30)31)21-26(22-25)34-23-27(29)32-2/h20-22H,3-19,23H2,1-2H3,(H,30,31)
InChIKeyGXEGACWUHHXMPC-UHFFFAOYSA-N
XLogP7.58
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
methyl 2-[[3,5-di(tetradecoxy)benzoyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 19091829
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide
CID 157084592
methyl propanoate;4-pentoxybenzoic acid
CID 142016787
3,5-di(pentadecoxy)benzamide
CID 69275649
3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid
CID 18951538
5-hexoxypyridine-3-carboxylic acid
CID 63850317
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid?
The IUPAC name of 3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid (CID 19091781) is 3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid.
What is the SMILES notation for 3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid?
The canonical SMILES for 3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid is CCCCCCCCCCCCCCCCCCOc1cc(OCC(=O)OC)cc(C(=O)O)c1.
What is the InChIKey of 3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid?
The InChIKey is GXEGACWUHHXMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-25-20-24(28(30)31)21-26(22-25)34-23-27(29)32-2/h20-22H,3-19,23H2,1-2H3,(H,30,31).
What are the key properties of 3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid?
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid has a molecular weight of 478.67 g/mol, XLogP of 7.58, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid is sourced from PubChem (CID 19091781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).