1-butoxypentan-3-yl acetate

C11H22O3 — CID 21272967

IUPAC1-butoxypentan-3-yl acetate
SMILESCCCCOCCC(CC)OC(C)=O
InChIInChI=1S/C11H22O3/c1-4-6-8-13-9-7-11(5-2)14-10(3)12/h11H,4-9H2,1-3H3
InChIKeyUVJXTEHDPWAMRS-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.53
Rot. Bonds8

About 1-butoxypentan-3-yl acetate

1-butoxypentan-3-yl acetate (PubChem CID 21272967) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 1-butoxypentan-3-yl acetate.

Molecular Properties

Compound Name1-butoxypentan-3-yl acetate
PubChem CID21272967
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name1-butoxypentan-3-yl acetate
SMILESCCCCOCCC(CC)OC(C)=O
InChIInChI=1S/C11H22O3/c1-4-6-8-13-9-7-11(5-2)14-10(3)12/h11H,4-9H2,1-3H3
InChIKeyUVJXTEHDPWAMRS-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of 1-butoxypentan-3-yl acetate?
The IUPAC name of 1-butoxypentan-3-yl acetate (CID 21272967) is 1-butoxypentan-3-yl acetate.
What is the SMILES notation for 1-butoxypentan-3-yl acetate?
The canonical SMILES for 1-butoxypentan-3-yl acetate is CCCCOCCC(CC)OC(C)=O.
What is the InChIKey of 1-butoxypentan-3-yl acetate?
The InChIKey is UVJXTEHDPWAMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-4-6-8-13-9-7-11(5-2)14-10(3)12/h11H,4-9H2,1-3H3.
What are the key properties of 1-butoxypentan-3-yl acetate?
1-butoxypentan-3-yl acetate has a molecular weight of 202.29 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypentan-3-yl acetate is sourced from PubChem (CID 21272967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).