12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid

C31H54O4 — CID 169097964

IUPAC12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid
SMILESCCCCCCCCCC(CCCCCCCCCCC(=O)O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C31H54O4/c1-3-4-5-6-9-12-15-18-28(19-16-13-10-7-8-11-14-17-20-31(32)33)25-26-35-27-29-21-23-30(34-2)24-22-29/h21-24,28H,3-20,25-27H2,1-2H3,(H,32,33)
InChIKeyMUNJPDOLECEEIA-UHFFFAOYSA-N
MW490.77 g/mol
LogP9.34
Rot. Bonds25

About 12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid

12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid (PubChem CID 169097964) has the molecular formula C31H54O4 and a molecular weight of 490.77 g/mol. Its IUPAC name is 12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid.

Molecular Properties

Compound Name12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid
PubChem CID169097964
Molecular FormulaC31H54O4
Molecular Weight490.77 g/mol
Exact Mass490.40
IUPAC Name12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid
SMILESCCCCCCCCCC(CCCCCCCCCCC(=O)O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C31H54O4/c1-3-4-5-6-9-12-15-18-28(19-16-13-10-7-8-11-14-17-20-31(32)33)25-26-35-27-29-21-23-30(34-2)24-22-29/h21-24,28H,3-20,25-27H2,1-2H3,(H,32,33)
InChIKeyMUNJPDOLECEEIA-UHFFFAOYSA-N
XLogP9.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[(4-methoxyphenyl)methoxy]ethyl]heptadecoxy-diphenylsilane
CID 175492494
12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosoxy-diphenylsilane
CID 175492502
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
(3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol
CID 66561845
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
5-[(4-methoxyphenyl)methoxy]-2-[3-[(4-methoxyphenyl)methoxy]propyl]pentan-1-ol
CID 11025823
2-[3-[(4-methoxyphenyl)methoxy]propyl]propane-1,3-diol
CID 24742721
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene
CID 101441069

Frequently Asked Questions

What is the IUPAC name of 12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid?
The IUPAC name of 12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid (CID 169097964) is 12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid.
What is the SMILES notation for 12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid?
The canonical SMILES for 12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid is CCCCCCCCCC(CCCCCCCCCCC(=O)O)CCOCc1ccc(OC)cc1.
What is the InChIKey of 12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid?
The InChIKey is MUNJPDOLECEEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O4/c1-3-4-5-6-9-12-15-18-28(19-16-13-10-7-8-11-14-17-20-31(32)33)25-26-35-27-29-21-23-30(34-2)24-22-29/h21-24,28H,3-20,25-27H2,1-2H3,(H,32,33).
What are the key properties of 12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid?
12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid has a molecular weight of 490.77 g/mol, XLogP of 9.34, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid is sourced from PubChem (CID 169097964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).