butyl 3,5-diacetyloxyhexanoate

C14H24O6 — CID 57002948

IUPACbutyl 3,5-diacetyloxyhexanoate
SMILESCCCCOC(=O)CC(CC(C)OC(C)=O)OC(C)=O
InChIInChI=1S/C14H24O6/c1-5-6-7-18-14(17)9-13(20-12(4)16)8-10(2)19-11(3)15/h10,13H,5-9H2,1-4H3
InChIKeyCGHZJNKTHWTGNV-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.99
Rot. Bonds9

About butyl 3,5-diacetyloxyhexanoate

butyl 3,5-diacetyloxyhexanoate (PubChem CID 57002948) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is butyl 3,5-diacetyloxyhexanoate.

Molecular Properties

Compound Namebutyl 3,5-diacetyloxyhexanoate
PubChem CID57002948
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namebutyl 3,5-diacetyloxyhexanoate
SMILESCCCCOC(=O)CC(CC(C)OC(C)=O)OC(C)=O
InChIInChI=1S/C14H24O6/c1-5-6-7-18-14(17)9-13(20-12(4)16)8-10(2)19-11(3)15/h10,13H,5-9H2,1-4H3
InChIKeyCGHZJNKTHWTGNV-UHFFFAOYSA-N
XLogP1.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-acetoxyhexanoate
CID 526152
Methyl 3-acetoxyhexanoate
CID 89463
Ethyl 3-acetoxyhexanoate
CID 89464
Ethyl 5-acetoxyoctanoate
CID 118225
Octanoic acid, 5-(acetyloxy)-, methyl ester
CID 539496
Hexanoic acid, 5-(acetyloxy)-, ethyl ester
CID 529299
Methyl 3-acetoxyhexanoate, (R)-
CID 12650803
tert-butyl (3R,5R)-3,5-dihydroxyhexanoate
CID 11298658
Tert-butyl 5-acetyloxyhexanoate
CID 10955376
Hexanoic acid, 5-methoxy-3-oxo-, methyl ester
CID 11480742
Pentanedioic acid, 3-(acetyloxy)-, diethyl ester
CID 11817442
Tert-butyl 3,5,5-tris(methylperoxy)hexanoate
CID 21119244

Frequently Asked Questions

What is the IUPAC name of butyl 3,5-diacetyloxyhexanoate?
The IUPAC name of butyl 3,5-diacetyloxyhexanoate (CID 57002948) is butyl 3,5-diacetyloxyhexanoate.
What is the SMILES notation for butyl 3,5-diacetyloxyhexanoate?
The canonical SMILES for butyl 3,5-diacetyloxyhexanoate is CCCCOC(=O)CC(CC(C)OC(C)=O)OC(C)=O.
What is the InChIKey of butyl 3,5-diacetyloxyhexanoate?
The InChIKey is CGHZJNKTHWTGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-5-6-7-18-14(17)9-13(20-12(4)16)8-10(2)19-11(3)15/h10,13H,5-9H2,1-4H3.
What are the key properties of butyl 3,5-diacetyloxyhexanoate?
butyl 3,5-diacetyloxyhexanoate has a molecular weight of 288.34 g/mol, XLogP of 1.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,5-diacetyloxyhexanoate is sourced from PubChem (CID 57002948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).