decyl 3-acetyloxybutanoate

C16H30O4 — CID 162352833

IUPACdecyl 3-acetyloxybutanoate
SMILESCCCCCCCCCCOC(=O)CC(C)OC(C)=O
InChIInChI=1S/C16H30O4/c1-4-5-6-7-8-9-10-11-12-19-16(18)13-14(2)20-15(3)17/h14H,4-13H2,1-3H3
InChIKeyRODQMHLFPPZEBX-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.01
Rot. Bonds12

About decyl 3-acetyloxybutanoate

decyl 3-acetyloxybutanoate (PubChem CID 162352833) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is decyl 3-acetyloxybutanoate.

Molecular Properties

Compound Namedecyl 3-acetyloxybutanoate
PubChem CID162352833
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namedecyl 3-acetyloxybutanoate
SMILESCCCCCCCCCCOC(=O)CC(C)OC(C)=O
InChIInChI=1S/C16H30O4/c1-4-5-6-7-8-9-10-11-12-19-16(18)13-14(2)20-15(3)17/h14H,4-13H2,1-3H3
InChIKeyRODQMHLFPPZEBX-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate
CID 157435785
nonyl 3-methylbutanoate
CID 5463914
dodecyl 3-hydroxybutanoate
CID 18955122
hexyl 3-sulfooxybutanoate
CID 18955074
pentyl 3-acetyloxy-4-iodobutanoate
CID 139957365
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
pentacosan-2-yl acetate
CID 173416941
sodium dodecyl 3-sulfooxybutanoate
CID 18955087
1-pentoxypropan-2-yl acetate
CID 87356806
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
hexyl 3-acetylsulfanylbutanoate
CID 87907665

Frequently Asked Questions

What is the IUPAC name of decyl 3-acetyloxybutanoate?
The IUPAC name of decyl 3-acetyloxybutanoate (CID 162352833) is decyl 3-acetyloxybutanoate.
What is the SMILES notation for decyl 3-acetyloxybutanoate?
The canonical SMILES for decyl 3-acetyloxybutanoate is CCCCCCCCCCOC(=O)CC(C)OC(C)=O.
What is the InChIKey of decyl 3-acetyloxybutanoate?
The InChIKey is RODQMHLFPPZEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-4-5-6-7-8-9-10-11-12-19-16(18)13-14(2)20-15(3)17/h14H,4-13H2,1-3H3.
What are the key properties of decyl 3-acetyloxybutanoate?
decyl 3-acetyloxybutanoate has a molecular weight of 286.41 g/mol, XLogP of 4.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-acetyloxybutanoate is sourced from PubChem (CID 162352833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).