(4-methyl-3-oxopent-4-enyl) formate

C7H10O3 — CID 21299966

IUPAC(4-methyl-3-oxopent-4-enyl) formate
SMILESC=C(C)C(=O)CCOC=O
InChIInChI=1S/C7H10O3/c1-6(2)7(9)3-4-10-5-8/h5H,1,3-4H2,2H3
InChIKeyBGIVQBQGDLGXKO-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds5

About (4-methyl-3-oxopent-4-enyl) formate

(4-methyl-3-oxopent-4-enyl) formate (PubChem CID 21299966) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) formate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) formate
PubChem CID21299966
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(4-methyl-3-oxopent-4-enyl) formate
SMILESC=C(C)C(=O)CCOC=O
InChIInChI=1S/C7H10O3/c1-6(2)7(9)3-4-10-5-8/h5H,1,3-4H2,2H3
InChIKeyBGIVQBQGDLGXKO-UHFFFAOYSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enyl) formate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) formate (CID 21299966) is (4-methyl-3-oxopent-4-enyl) formate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) formate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) formate is C=C(C)C(=O)CCOC=O.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) formate?
The InChIKey is BGIVQBQGDLGXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-6(2)7(9)3-4-10-5-8/h5H,1,3-4H2,2H3.
What are the key properties of (4-methyl-3-oxopent-4-enyl) formate?
(4-methyl-3-oxopent-4-enyl) formate has a molecular weight of 142.15 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) formate is sourced from PubChem (CID 21299966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).