tert-butyl 3-propanoyloxypentanoate

C12H22O4 — CID 19889267

IUPACtert-butyl 3-propanoyloxypentanoate
SMILESCCC(=O)OC(CC)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-6-9(15-10(13)7-2)8-11(14)16-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyFXXJFQSUAIMIFM-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl 3-propanoyloxypentanoate

tert-butyl 3-propanoyloxypentanoate (PubChem CID 19889267) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is tert-butyl 3-propanoyloxypentanoate.

Molecular Properties

Compound Nametert-butyl 3-propanoyloxypentanoate
PubChem CID19889267
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nametert-butyl 3-propanoyloxypentanoate
SMILESCCC(=O)OC(CC)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-6-9(15-10(13)7-2)8-11(14)16-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyFXXJFQSUAIMIFM-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl (3R)-3-methylpentanoate
CID 158245009
[1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate
CID 139957374
tert-butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
CID 139957300
tert-butyl pentan-3-yl carbonate
CID 88907075
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate
CID 10944663
methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid
CID 158318651
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-propanoyloxypentanoate?
The IUPAC name of tert-butyl 3-propanoyloxypentanoate (CID 19889267) is tert-butyl 3-propanoyloxypentanoate.
What is the SMILES notation for tert-butyl 3-propanoyloxypentanoate?
The canonical SMILES for tert-butyl 3-propanoyloxypentanoate is CCC(=O)OC(CC)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-propanoyloxypentanoate?
The InChIKey is FXXJFQSUAIMIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-9(15-10(13)7-2)8-11(14)16-12(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-propanoyloxypentanoate?
tert-butyl 3-propanoyloxypentanoate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-propanoyloxypentanoate is sourced from PubChem (CID 19889267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).