3-methylbutan-2-yl 3-formyloxypentanoate

C11H20O4 — CID 173323042

IUPAC3-methylbutan-2-yl 3-formyloxypentanoate
SMILESCCC(CC(=O)OC(C)C(C)C)OC=O
InChIInChI=1S/C11H20O4/c1-5-10(14-7-12)6-11(13)15-9(4)8(2)3/h7-10H,5-6H2,1-4H3
InChIKeyLHSWLVYJRAEGQD-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds7

About 3-methylbutan-2-yl 3-formyloxypentanoate

3-methylbutan-2-yl 3-formyloxypentanoate (PubChem CID 173323042) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-methylbutan-2-yl 3-formyloxypentanoate.

Molecular Properties

Compound Name3-methylbutan-2-yl 3-formyloxypentanoate
PubChem CID173323042
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-methylbutan-2-yl 3-formyloxypentanoate
SMILESCCC(CC(=O)OC(C)C(C)C)OC=O
InChIInChI=1S/C11H20O4/c1-5-10(14-7-12)6-11(13)15-9(4)8(2)3/h7-10H,5-6H2,1-4H3
InChIKeyLHSWLVYJRAEGQD-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.92
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

5,7-diformyloxynonan-3-yl formate
CID 118296602
3-methylbutan-2-yl 3-hydroxy-5-methylhexanoate
CID 137457836
3-methylbutan-2-yl (3R)-3-nitrooxybutanoate
CID 59614851
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
2,3-dimethylbutane;heptadecan-9-yl formate;propane;undecan-3-yl 8-(octylamino)octanoate
CID 155719741
3-methylbutan-2-yl icosanoate
CID 58052123
1-formyloxyethyl butanoate
CID 54235883
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
methane;3-methylbutan-2-yl 2-methoxyacetate
CID 162010174
pentan-3-yl (3S)-3-hydroxypentanoate
CID 11116800
3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418
3-methylbutan-2-yl carbonochloridate
CID 12601448

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 3-formyloxypentanoate?
The IUPAC name of 3-methylbutan-2-yl 3-formyloxypentanoate (CID 173323042) is 3-methylbutan-2-yl 3-formyloxypentanoate.
What is the SMILES notation for 3-methylbutan-2-yl 3-formyloxypentanoate?
The canonical SMILES for 3-methylbutan-2-yl 3-formyloxypentanoate is CCC(CC(=O)OC(C)C(C)C)OC=O.
What is the InChIKey of 3-methylbutan-2-yl 3-formyloxypentanoate?
The InChIKey is LHSWLVYJRAEGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-10(14-7-12)6-11(13)15-9(4)8(2)3/h7-10H,5-6H2,1-4H3.
What are the key properties of 3-methylbutan-2-yl 3-formyloxypentanoate?
3-methylbutan-2-yl 3-formyloxypentanoate has a molecular weight of 216.28 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 3-formyloxypentanoate is sourced from PubChem (CID 173323042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).