3-(2-oxoethyl)hexyl propanoate

C11H20O3 — CID 88531012

IUPAC3-(2-oxoethyl)hexyl propanoate
SMILESCCCC(CC=O)CCOC(=O)CC
InChIInChI=1S/C11H20O3/c1-3-5-10(6-8-12)7-9-14-11(13)4-2/h8,10H,3-7,9H2,1-2H3
InChIKeyIAUSMQWOLBAQBC-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds8

About 3-(2-oxoethyl)hexyl propanoate

3-(2-oxoethyl)hexyl propanoate (PubChem CID 88531012) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-(2-oxoethyl)hexyl propanoate.

Molecular Properties

Compound Name3-(2-oxoethyl)hexyl propanoate
PubChem CID88531012
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3-(2-oxoethyl)hexyl propanoate
SMILESCCCC(CC=O)CCOC(=O)CC
InChIInChI=1S/C11H20O3/c1-3-5-10(6-8-12)7-9-14-11(13)4-2/h8,10H,3-7,9H2,1-2H3
InChIKeyIAUSMQWOLBAQBC-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-formylhexyl propanoate
CID 123908121
3-propylheptanal
CID 12639871
2-[3-(2-oxoethyl)hexyl]guanidine
CID 143358791
[(3R)-3-fluorobutyl] propanoate
CID 163735225
3-propylnonanal
CID 54180960
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
[(3S)-3-methoxybutyl] propanoate
CID 102330926
3-carbonochloridoyloxybutyl propanoate
CID 154944662
[(4E)-3,6-dimethylocta-4,7-dienyl] propanoate
CID 101283434
ethyl 2-hydroxy-4-oxobutanoate
CID 78382664
chloroethene;propyl propanoate
CID 174975426
3-ethyl-5-methoxypentanal
CID 130284598

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxoethyl)hexyl propanoate?
The IUPAC name of 3-(2-oxoethyl)hexyl propanoate (CID 88531012) is 3-(2-oxoethyl)hexyl propanoate.
What is the SMILES notation for 3-(2-oxoethyl)hexyl propanoate?
The canonical SMILES for 3-(2-oxoethyl)hexyl propanoate is CCCC(CC=O)CCOC(=O)CC.
What is the InChIKey of 3-(2-oxoethyl)hexyl propanoate?
The InChIKey is IAUSMQWOLBAQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-5-10(6-8-12)7-9-14-11(13)4-2/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 3-(2-oxoethyl)hexyl propanoate?
3-(2-oxoethyl)hexyl propanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxoethyl)hexyl propanoate is sourced from PubChem (CID 88531012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).