acetyl 3-propan-2-yloxypropanoate

C8H14O4 — CID 141070791

IUPACacetyl 3-propan-2-yloxypropanoate
SMILESCC(=O)OC(=O)CCOC(C)C
InChIInChI=1S/C8H14O4/c1-6(2)11-5-4-8(10)12-7(3)9/h6H,4-5H2,1-3H3
InChIKeyMZZNQZOJMNOTMR-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.89
Rot. Bonds4

About acetyl 3-propan-2-yloxypropanoate

acetyl 3-propan-2-yloxypropanoate (PubChem CID 141070791) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is acetyl 3-propan-2-yloxypropanoate.

Molecular Properties

Compound Nameacetyl 3-propan-2-yloxypropanoate
PubChem CID141070791
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameacetyl 3-propan-2-yloxypropanoate
SMILESCC(=O)OC(=O)CCOC(C)C
InChIInChI=1S/C8H14O4/c1-6(2)11-5-4-8(10)12-7(3)9/h6H,4-5H2,1-3H3
InChIKeyMZZNQZOJMNOTMR-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-propan-2-yloxypropanoate
CID 18469515
sodium;diacetyl butanedioate;hydride
CID 173377512
CID 173079195
CID 173079195
acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate
CID 174588605
acetyl (4S)-4-methyl-5-sulfanylpentanoate
CID 174690717
acetyl 4-methyl-5-sulfanylhexanoate
CID 174588595
3-ethyl-5-propan-2-yloxypent-2-ene
CID 123261008
4-propan-2-yloxy-1-sulfanylbutan-2-one
CID 158803433
1-bromo-4-propan-2-yloxybutan-2-one
CID 15016566
diacetyl (2S)-2-aminopentanedioate
CID 57203274
(2,5-dioxopyrrolidin-1-yl) 3-propan-2-yloxypropanoate
CID 121263313
(E)-6-methyl-8-propan-2-yloxyoct-5-en-2-one
CID 12910611

Frequently Asked Questions

What is the IUPAC name of acetyl 3-propan-2-yloxypropanoate?
The IUPAC name of acetyl 3-propan-2-yloxypropanoate (CID 141070791) is acetyl 3-propan-2-yloxypropanoate.
What is the SMILES notation for acetyl 3-propan-2-yloxypropanoate?
The canonical SMILES for acetyl 3-propan-2-yloxypropanoate is CC(=O)OC(=O)CCOC(C)C.
What is the InChIKey of acetyl 3-propan-2-yloxypropanoate?
The InChIKey is MZZNQZOJMNOTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(2)11-5-4-8(10)12-7(3)9/h6H,4-5H2,1-3H3.
What are the key properties of acetyl 3-propan-2-yloxypropanoate?
acetyl 3-propan-2-yloxypropanoate has a molecular weight of 174.20 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-propan-2-yloxypropanoate is sourced from PubChem (CID 141070791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).