methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate

C19H29BrO4 — CID 14349184

IUPACmethyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1ccc(OCCCCCBr)cc1
InChIInChI=1S/C19H29BrO4/c1-19(2,18(21)22-3)12-7-15-24-17-10-8-16(9-11-17)23-14-6-4-5-13-20/h8-11H,4-7,12-15H2,1-3H3
InChIKeyONZDGCHWIJYOOV-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.99
Rot. Bonds12

About methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate

methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate (PubChem CID 14349184) has the molecular formula C19H29BrO4 and a molecular weight of 401.34 g/mol. Its IUPAC name is methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
PubChem CID14349184
Molecular FormulaC19H29BrO4
Molecular Weight401.34 g/mol
Exact Mass400.12
IUPAC Namemethyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1ccc(OCCCCCBr)cc1
InChIInChI=1S/C19H29BrO4/c1-19(2,18(21)22-3)12-7-15-24-17-10-8-16(9-11-17)23-14-6-4-5-13-20/h8-11H,4-7,12-15H2,1-3H3
InChIKeyONZDGCHWIJYOOV-UHFFFAOYSA-N
XLogP4.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
CID 15599127
6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide
CID 14327271
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate (CID 14349184) is methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate is COC(=O)C(C)(C)CCCOc1ccc(OCCCCCBr)cc1.
What is the InChIKey of methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate?
The InChIKey is ONZDGCHWIJYOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO4/c1-19(2,18(21)22-3)12-7-15-24-17-10-8-16(9-11-17)23-14-6-4-5-13-20/h8-11H,4-7,12-15H2,1-3H3.
What are the key properties of methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate?
methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate has a molecular weight of 401.34 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate is sourced from PubChem (CID 14349184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).