4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate

C18H26O5 — CID 91698814

IUPAC4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate
SMILESCc1ccc(C)c(OC(=O)COCC(=O)OCCCC(C)C)c1
InChIInChI=1S/C18H26O5/c1-13(2)6-5-9-22-17(19)11-21-12-18(20)23-16-10-14(3)7-8-15(16)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3
InChIKeyNKGTXEPZAXTTLA-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.20
Rot. Bonds9

About 4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate

4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate (PubChem CID 91698814) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate
PubChem CID91698814
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate
SMILESCc1ccc(C)c(OC(=O)COCC(=O)OCCCC(C)C)c1
InChIInChI=1S/C18H26O5/c1-13(2)6-5-9-22-17(19)11-21-12-18(20)23-16-10-14(3)7-8-15(16)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3
InChIKeyNKGTXEPZAXTTLA-UHFFFAOYSA-N
XLogP3.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-O-(2,5-dimethylphenyl) 1-O-(4-methylpentyl) hexanedioate
CID 91711537
4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
CID 91703214
6-methylheptyl 2-(2-methylphenoxy)acetate
CID 169099759
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706893
3-[2-(3-methylbutoxy)acetyl]oxypropyl 2-(3-methylbutoxy)acetate
CID 174375629
[4-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90032433
heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
CID 91704175
ethyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate
CID 91695893
1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea
CID 112973500
ethyl (2R)-5-(2,5-dimethylphenoxy)-2-ethylpentanoate
CID 101154521
7-methyloctyl 2-ethoxyacetate
CID 175943194

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate?
The IUPAC name of 4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate (CID 91698814) is 4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for 4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for 4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate is Cc1ccc(C)c(OC(=O)COCC(=O)OCCCC(C)C)c1.
What is the InChIKey of 4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate?
The InChIKey is NKGTXEPZAXTTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-13(2)6-5-9-22-17(19)11-21-12-18(20)23-16-10-14(3)7-8-15(16)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3.
What are the key properties of 4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate?
4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate has a molecular weight of 322.40 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91698814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).