[2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate

C13H20O4 — CID 89151525

IUPAC[2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCOC(C)C(=O)C=C
InChIInChI=1S/C13H20O4/c1-6-11(14)10(3)16-9-8-13(4,5)17-12(15)7-2/h6-7,10H,1-2,8-9H2,3-5H3
InChIKeyITTFIHOWHWBZMF-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds8

About [2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate

[2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate (PubChem CID 89151525) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate
PubChem CID89151525
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CCOC(C)C(=O)C=C
InChIInChI=1S/C13H20O4/c1-6-11(14)10(3)16-9-8-13(4,5)17-12(15)7-2/h6-7,10H,1-2,8-9H2,3-5H3
InChIKeyITTFIHOWHWBZMF-UHFFFAOYSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate?
The IUPAC name of [2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate (CID 89151525) is [2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate.
What is the SMILES notation for [2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate?
The canonical SMILES for [2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CCOC(C)C(=O)C=C.
What is the InChIKey of [2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate?
The InChIKey is ITTFIHOWHWBZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-11(14)10(3)16-9-8-13(4,5)17-12(15)7-2/h6-7,10H,1-2,8-9H2,3-5H3.
What are the key properties of [2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate?
[2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate is sourced from PubChem (CID 89151525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).