4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate

C18H26O5 — CID 91703214

IUPAC4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
SMILESCC(C)CCCOC(=O)COCC(=O)OCCc1ccccc1
InChIInChI=1S/C18H26O5/c1-15(2)7-6-11-22-17(19)13-21-14-18(20)23-12-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3
InChIKeyLEHYWCKTYWWALT-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.77
Rot. Bonds11

About 4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate

4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate (PubChem CID 91703214) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
PubChem CID91703214
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
SMILESCC(C)CCCOC(=O)COCC(=O)OCCc1ccccc1
InChIInChI=1S/C18H26O5/c1-15(2)7-6-11-22-17(19)13-21-14-18(20)23-12-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3
InChIKeyLEHYWCKTYWWALT-UHFFFAOYSA-N
XLogP2.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.77
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

2-phenylethyl 4-methylpentanoate
CID 69256004
8-methylnonyl 3-phenylpropanoate
CID 129279386
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079
2-phenylethyl (5S)-5-hydroxy-4-oxohexanoate
CID 169491826
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
3-methylbutyl 2-phenylacetate
CID 7600
2-O-(4-methylpentyl) 1-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
CID 91710003
4-methylpentyl 2-[2-(2,5-dimethylphenoxy)-2-oxoethoxy]acetate
CID 91698814
3-[2-(3-methylbutoxy)acetyl]oxypropyl 2-(3-methylbutoxy)acetate
CID 174375629
2-[2-oxo-2-(2-phenylethoxy)ethyl]sulfinylpropanoic acid
CID 123103841
2-phenylethyl (E)-6-methylhept-2-enoate
CID 155384300

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate?
The IUPAC name of 4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate (CID 91703214) is 4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate.
What is the SMILES notation for 4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate?
The canonical SMILES for 4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate is CC(C)CCCOC(=O)COCC(=O)OCCc1ccccc1.
What is the InChIKey of 4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate?
The InChIKey is LEHYWCKTYWWALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-15(2)7-6-11-22-17(19)13-21-14-18(20)23-12-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3.
What are the key properties of 4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate?
4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate has a molecular weight of 322.40 g/mol, XLogP of 2.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate is sourced from PubChem (CID 91703214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).