propan-2-yl 2-formyloxy-3-methylbutanoate

C9H16O4 — CID 173014492

IUPACpropan-2-yl 2-formyloxy-3-methylbutanoate
SMILESCC(C)OC(=O)C(OC=O)C(C)C
InChIInChI=1S/C9H16O4/c1-6(2)8(12-5-10)9(11)13-7(3)4/h5-8H,1-4H3
InChIKeyZMEOPPPESOPTLI-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.14
Rot. Bonds5

About propan-2-yl 2-formyloxy-3-methylbutanoate

propan-2-yl 2-formyloxy-3-methylbutanoate (PubChem CID 173014492) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is propan-2-yl 2-formyloxy-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-formyloxy-3-methylbutanoate
PubChem CID173014492
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namepropan-2-yl 2-formyloxy-3-methylbutanoate
SMILESCC(C)OC(=O)C(OC=O)C(C)C
InChIInChI=1S/C9H16O4/c1-6(2)8(12-5-10)9(11)13-7(3)4/h5-8H,1-4H3
InChIKeyZMEOPPPESOPTLI-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
propan-2-yl 2-formyloxydodecanoate
CID 54456763
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
dipropan-2-yl 2-aminopropanedioate
CID 141226348
propan-2-yl 2-aminopropanoate
CID 11804791
[(1S)-1-formyloxy-2-methylpropyl] (2S)-2-amino-3-methylbutanoate
CID 121405560
(1-formyloxy-2-methylpropyl) 2-amino-3-methylbutanoate
CID 121405709
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
propan-2-yl formate;dihydrochloride
CID 141306590
(1-formyloxy-2-methylpropyl) (2S)-2-amino-3,3-dimethylbutanoate
CID 121405668
propan-2-yl carbonochloridate
CID 7917
[1-(methylamino)-1-oxopropan-2-yl] formate
CID 89053877

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-formyloxy-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-formyloxy-3-methylbutanoate (CID 173014492) is propan-2-yl 2-formyloxy-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-formyloxy-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-formyloxy-3-methylbutanoate is CC(C)OC(=O)C(OC=O)C(C)C.
What is the InChIKey of propan-2-yl 2-formyloxy-3-methylbutanoate?
The InChIKey is ZMEOPPPESOPTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(2)8(12-5-10)9(11)13-7(3)4/h5-8H,1-4H3.
What are the key properties of propan-2-yl 2-formyloxy-3-methylbutanoate?
propan-2-yl 2-formyloxy-3-methylbutanoate has a molecular weight of 188.22 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-formyloxy-3-methylbutanoate is sourced from PubChem (CID 173014492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).