1-ethoxybutyl hexanoate

C12H24O3 — CID 87361313

IUPAC1-ethoxybutyl hexanoate
SMILESCCCCCC(=O)OC(CCC)OCC
InChIInChI=1S/C12H24O3/c1-4-7-8-10-11(13)15-12(9-5-2)14-6-3/h12H,4-10H2,1-3H3
InChIKeyHHZLRSARLXYHIU-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.27
Rot. Bonds9

About 1-ethoxybutyl hexanoate

1-ethoxybutyl hexanoate (PubChem CID 87361313) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-ethoxybutyl hexanoate.

Molecular Properties

Compound Name1-ethoxybutyl hexanoate
PubChem CID87361313
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name1-ethoxybutyl hexanoate
SMILESCCCCCC(=O)OC(CCC)OCC
InChIInChI=1S/C12H24O3/c1-4-7-8-10-11(13)15-12(9-5-2)14-6-3/h12H,4-10H2,1-3H3
InChIKeyHHZLRSARLXYHIU-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-decanoyloxybutyl decanoate
CID 141030652
1-acetyloxybutyl hexanoate
CID 57134714
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
octan-3-yl octanoate
CID 22035452
dodecan-3-yl pentadecanoate
CID 54131907
tetradecan-3-yl heptanoate
CID 146681550

Frequently Asked Questions

What is the IUPAC name of 1-ethoxybutyl hexanoate?
The IUPAC name of 1-ethoxybutyl hexanoate (CID 87361313) is 1-ethoxybutyl hexanoate.
What is the SMILES notation for 1-ethoxybutyl hexanoate?
The canonical SMILES for 1-ethoxybutyl hexanoate is CCCCCC(=O)OC(CCC)OCC.
What is the InChIKey of 1-ethoxybutyl hexanoate?
The InChIKey is HHZLRSARLXYHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-7-8-10-11(13)15-12(9-5-2)14-6-3/h12H,4-10H2,1-3H3.
What are the key properties of 1-ethoxybutyl hexanoate?
1-ethoxybutyl hexanoate has a molecular weight of 216.32 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxybutyl hexanoate is sourced from PubChem (CID 87361313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).