methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate

C18H28O5 — CID 168969969

IUPACmethyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate
SMILESCOC(=O)COCCCOCCCCCOc1ccc(C)cc1
InChIInChI=1S/C18H28O5/c1-16-7-9-17(10-8-16)23-14-5-3-4-11-21-12-6-13-22-15-18(19)20-2/h7-10H,3-6,11-15H2,1-2H3
InChIKeyNDTPJAJXENPBKJ-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.14
Rot. Bonds13

About methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate

methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate (PubChem CID 168969969) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate
PubChem CID168969969
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namemethyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate
SMILESCOC(=O)COCCCOCCCCCOc1ccc(C)cc1
InChIInChI=1S/C18H28O5/c1-16-7-9-17(10-8-16)23-14-5-3-4-11-21-12-6-13-22-15-18(19)20-2/h7-10H,3-6,11-15H2,1-2H3
InChIKeyNDTPJAJXENPBKJ-UHFFFAOYSA-N
XLogP3.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
CID 164592816
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride
CID 164592815
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
2-[2-(2-methoxyethoxy)ethoxy]ethyl 11-(4-methylphenoxy)undecanoate
CID 23522622
methyl acetate;6-(4-methylphenoxy)hexan-1-ol
CID 144725610
4-[2-(4-methylphenoxy)ethoxy]butyl N-methylcarbamate
CID 166004699
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
methyl 2-(5-hydroxypentoxy)acetate
CID 71343712
1-(9-bromononoxy)-4-methylbenzene
CID 105343245

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate?
The IUPAC name of methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate (CID 168969969) is methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate.
What is the SMILES notation for methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate?
The canonical SMILES for methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate is COC(=O)COCCCOCCCCCOc1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate?
The InChIKey is NDTPJAJXENPBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-16-7-9-17(10-8-16)23-14-5-3-4-11-21-12-6-13-22-15-18(19)20-2/h7-10H,3-6,11-15H2,1-2H3.
What are the key properties of methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate?
methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate has a molecular weight of 324.42 g/mol, XLogP of 3.14, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-(4-methylphenoxy)pentoxy]propoxy]acetate is sourced from PubChem (CID 168969969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).