ethyl 4-propan-2-yloxybutanoate

C9H18O3 — CID 59323565

IUPACethyl 4-propan-2-yloxybutanoate
SMILESCCOC(=O)CCCOC(C)C
InChIInChI=1S/C9H18O3/c1-4-11-9(10)6-5-7-12-8(2)3/h8H,4-7H2,1-3H3
InChIKeyDLXXCWDDXPVXJC-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.75
Rot. Bonds6

About ethyl 4-propan-2-yloxybutanoate

ethyl 4-propan-2-yloxybutanoate (PubChem CID 59323565) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl 4-propan-2-yloxybutanoate.

Molecular Properties

Compound Nameethyl 4-propan-2-yloxybutanoate
PubChem CID59323565
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameethyl 4-propan-2-yloxybutanoate
SMILESCCOC(=O)CCCOC(C)C
InChIInChI=1S/C9H18O3/c1-4-11-9(10)6-5-7-12-8(2)3/h8H,4-7H2,1-3H3
InChIKeyDLXXCWDDXPVXJC-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.75
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

propyl 5-propan-2-yloxypentanoate
CID 161272990
diethyl hexanedioate
CID 160747628
ethyl 6-(1-hydroxypropan-2-yloxy)hexanoate
CID 171722005
propyl 4-(2-propan-2-yloxyethoxy)butanoate
CID 121469615
ethyl 2-(4-propan-2-yloxybutylamino)acetate
CID 107095428
diethyl icosanedioate
CID 5058538
ethyl 5-(2-methylpropanoyloxy)pentanoate
CID 156656720
bis[2-(2-propan-2-yloxyethoxy)ethyl] hexanedioate
CID 122472522
ethyl 2-(2-propan-2-yloxyethoxy)acetate
CID 43119673
ethyl 2-propan-2-yloxyacetate
CID 537908
2-propan-2-yloxyethyl 5-oxohexanoate
CID 159219412
octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469565

Frequently Asked Questions

What is the IUPAC name of ethyl 4-propan-2-yloxybutanoate?
The IUPAC name of ethyl 4-propan-2-yloxybutanoate (CID 59323565) is ethyl 4-propan-2-yloxybutanoate.
What is the SMILES notation for ethyl 4-propan-2-yloxybutanoate?
The canonical SMILES for ethyl 4-propan-2-yloxybutanoate is CCOC(=O)CCCOC(C)C.
What is the InChIKey of ethyl 4-propan-2-yloxybutanoate?
The InChIKey is DLXXCWDDXPVXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-11-9(10)6-5-7-12-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 4-propan-2-yloxybutanoate?
ethyl 4-propan-2-yloxybutanoate has a molecular weight of 174.24 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propan-2-yloxybutanoate is sourced from PubChem (CID 59323565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).