formyloxymethyl 3-methylbutanoate

C7H12O4 — CID 19964796

IUPACformyloxymethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCOC=O
InChIInChI=1S/C7H12O4/c1-6(2)3-7(9)11-5-10-4-8/h4,6H,3,5H2,1-2H3
InChIKeySRDMHGUQYZYHGU-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.71
Rot. Bonds5

About formyloxymethyl 3-methylbutanoate

formyloxymethyl 3-methylbutanoate (PubChem CID 19964796) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is formyloxymethyl 3-methylbutanoate.

Molecular Properties

Compound Nameformyloxymethyl 3-methylbutanoate
PubChem CID19964796
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Nameformyloxymethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCOC=O
InChIInChI=1S/C7H12O4/c1-6(2)3-7(9)11-5-10-4-8/h4,6H,3,5H2,1-2H3
InChIKeySRDMHGUQYZYHGU-UHFFFAOYSA-N
XLogP0.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(formyloxymethyl) 2-hydroxybutanedioate
CID 174529204
formyloxymethyl 2-(2-ethoxy-2-oxoethoxy)propanoate
CID 118371135
nitroso 3-methylbutanoate
CID 174302383
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
sulfanyl 3-methylbutanoate
CID 22000008
3-methylbutaneperoxoic acid;hydrate
CID 174845588
sulfino 3-methylbutanoate
CID 91281138
formyloxymethyl 2-pentylheptanoate
CID 166690820
butoxymethyl 3-methylbutanoate
CID 89029796
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
calcium;hydride;3-methylbutaneperoxoic acid
CID 174798211
bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate
CID 87718355

Frequently Asked Questions

What is the IUPAC name of formyloxymethyl 3-methylbutanoate?
The IUPAC name of formyloxymethyl 3-methylbutanoate (CID 19964796) is formyloxymethyl 3-methylbutanoate.
What is the SMILES notation for formyloxymethyl 3-methylbutanoate?
The canonical SMILES for formyloxymethyl 3-methylbutanoate is CC(C)CC(=O)OCOC=O.
What is the InChIKey of formyloxymethyl 3-methylbutanoate?
The InChIKey is SRDMHGUQYZYHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-6(2)3-7(9)11-5-10-4-8/h4,6H,3,5H2,1-2H3.
What are the key properties of formyloxymethyl 3-methylbutanoate?
formyloxymethyl 3-methylbutanoate has a molecular weight of 160.17 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyloxymethyl 3-methylbutanoate is sourced from PubChem (CID 19964796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).