methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate

C30H50O6 — CID 11191384

IUPACmethyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCOCOCc1ccccc1COC1CCCCO1
InChIInChI=1S/C30H50O6/c1-32-29(31)20-12-10-8-6-4-2-3-5-7-9-11-16-22-33-26-34-24-27-18-13-14-19-28(27)25-36-30-21-15-17-23-35-30/h13-14,18-19,30H,2-12,15-17,20-26H2,1H3
InChIKeyPWUIJMCXWFVKMF-UHFFFAOYSA-N
MW506.72 g/mol
LogP7.46
Rot. Bonds22

About methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate

methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate (PubChem CID 11191384) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate.

Molecular Properties

Compound Namemethyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate
PubChem CID11191384
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Namemethyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCOCOCc1ccccc1COC1CCCCO1
InChIInChI=1S/C30H50O6/c1-32-29(31)20-12-10-8-6-4-2-3-5-7-9-11-16-22-33-26-34-24-27-18-13-14-19-28(27)25-36-30-21-15-17-23-35-30/h13-14,18-19,30H,2-12,15-17,20-26H2,1H3
InChIKeyPWUIJMCXWFVKMF-UHFFFAOYSA-N
XLogP7.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102158600
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
methyl 8-phenylmethoxyoctanoate
CID 562206
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
methyl 2-[3-[[3-[3-(oxan-2-yloxy)propyl]phenyl]methyl]phenyl]acetate
CID 10452492
2-[(2,3-dimethoxyphenyl)methoxy]oxane
CID 11265241
8-(oxan-2-yloxy)octyl benzoate
CID 11551737

Frequently Asked Questions

What is the IUPAC name of methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate?
The IUPAC name of methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate (CID 11191384) is methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate.
What is the SMILES notation for methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate?
The canonical SMILES for methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate is COC(=O)CCCCCCCCCCCCCCOCOCc1ccccc1COC1CCCCO1.
What is the InChIKey of methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate?
The InChIKey is PWUIJMCXWFVKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O6/c1-32-29(31)20-12-10-8-6-4-2-3-5-7-9-11-16-22-33-26-34-24-27-18-13-14-19-28(27)25-36-30-21-15-17-23-35-30/h13-14,18-19,30H,2-12,15-17,20-26H2,1H3.
What are the key properties of methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate?
methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate has a molecular weight of 506.72 g/mol, XLogP of 7.46, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 15-[[2-(oxan-2-yloxymethyl)phenyl]methoxymethoxy]pentadecanoate is sourced from PubChem (CID 11191384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).