4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate

C17H24O3 — CID 78846651

IUPAC4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate
SMILESCC(=O)CCCOC(=O)Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C17H24O3/c1-13(2)11-15-6-8-16(9-7-15)12-17(19)20-10-4-5-14(3)18/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyLYXISLUALQVZQW-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.34
Rot. Bonds8

About 4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate

4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate (PubChem CID 78846651) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate.

Molecular Properties

Compound Name4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate
PubChem CID78846651
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate
SMILESCC(=O)CCCOC(=O)Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C17H24O3/c1-13(2)11-15-6-8-16(9-7-15)12-17(19)20-10-4-5-14(3)18/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyLYXISLUALQVZQW-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 165349245
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
4-[2-(4-methylphenyl)acetyl]oxybutanoic acid
CID 126736407
(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
CID 143892618
5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one
CID 115236449
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
3-methylbutyl 2-phenylacetate
CID 7600
N-[1-[4-(4-oxopentoxy)phenyl]propan-2-yl]methanesulfonamide
CID 20719717
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
6-[2-(4-iodophenyl)acetyl]oxyhexyl 2-(4-iodophenyl)acetate
CID 132581734

Frequently Asked Questions

What is the IUPAC name of 4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate?
The IUPAC name of 4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate (CID 78846651) is 4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate.
What is the SMILES notation for 4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate?
The canonical SMILES for 4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate is CC(=O)CCCOC(=O)Cc1ccc(CC(C)C)cc1.
What is the InChIKey of 4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate?
The InChIKey is LYXISLUALQVZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-13(2)11-15-6-8-16(9-7-15)12-17(19)20-10-4-5-14(3)18/h6-9,13H,4-5,10-12H2,1-3H3.
What are the key properties of 4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate?
4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate has a molecular weight of 276.38 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentyl 2-[4-(2-methylpropyl)phenyl]acetate is sourced from PubChem (CID 78846651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).