16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid

C24H38O5 — CID 58079476

IUPAC16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
SMILESCOc1ccc(COC(=O)CCCCCCCCCCCCCCC(=O)O)cc1
InChIInChI=1S/C24H38O5/c1-28-22-18-16-21(17-19-22)20-29-24(27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-23(25)26/h16-19H,2-15,20H2,1H3,(H,25,26)
InChIKeyOVBRKVHQENVNOG-UHFFFAOYSA-N
MW406.56 g/mol
LogP6.28
Rot. Bonds18

About 16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid

16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid (PubChem CID 58079476) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid.

Molecular Properties

Compound Name16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
PubChem CID58079476
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
SMILESCOc1ccc(COC(=O)CCCCCCCCCCCCCCC(=O)O)cc1
InChIInChI=1S/C24H38O5/c1-28-22-18-16-21(17-19-22)20-29-24(27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-23(25)26/h16-19H,2-15,20H2,1H3,(H,25,26)
InChIKeyOVBRKVHQENVNOG-UHFFFAOYSA-N
XLogP6.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 56.28
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

(2S)-2-amino-8-[(4-methoxyphenyl)methoxy]-8-oxooctanoic acid
CID 153255398
6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid
CID 139989016
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
CID 155891056
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
benzyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 14321218
bis(4-methoxyphenyl) octanedioate
CID 89115465
benzyl 12-oxotridecanoate
CID 21035822

Frequently Asked Questions

What is the IUPAC name of 16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid?
The IUPAC name of 16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid (CID 58079476) is 16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid.
What is the SMILES notation for 16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid?
The canonical SMILES for 16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid is COc1ccc(COC(=O)CCCCCCCCCCCCCCC(=O)O)cc1.
What is the InChIKey of 16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid?
The InChIKey is OVBRKVHQENVNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-28-22-18-16-21(17-19-22)20-29-24(27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-23(25)26/h16-19H,2-15,20H2,1H3,(H,25,26).
What are the key properties of 16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid?
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid has a molecular weight of 406.56 g/mol, XLogP of 6.28, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid is sourced from PubChem (CID 58079476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).