but-3-enyl 2-methylprop-2-enoate

C8H12O2 — CID 549883

IUPACbut-3-enyl 2-methylprop-2-enoate
SMILESC=CCCOC(=O)C(=C)C
InChIInChI=1S/C8H12O2/c1-4-5-6-10-8(9)7(2)3/h4H,1-2,5-6H2,3H3
InChIKeyLXGTYUAXSYBVFR-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds4

About but-3-enyl 2-methylprop-2-enoate

but-3-enyl 2-methylprop-2-enoate (PubChem CID 549883) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is but-3-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebut-3-enyl 2-methylprop-2-enoate
PubChem CID549883
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namebut-3-enyl 2-methylprop-2-enoate
SMILESC=CCCOC(=O)C(=C)C
InChIInChI=1S/C8H12O2/c1-4-5-6-10-8(9)7(2)3/h4H,1-2,5-6H2,3H3
InChIKeyLXGTYUAXSYBVFR-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-methylprop-2-enoate?
The IUPAC name of but-3-enyl 2-methylprop-2-enoate (CID 549883) is but-3-enyl 2-methylprop-2-enoate.
What is the SMILES notation for but-3-enyl 2-methylprop-2-enoate?
The canonical SMILES for but-3-enyl 2-methylprop-2-enoate is C=CCCOC(=O)C(=C)C.
What is the InChIKey of but-3-enyl 2-methylprop-2-enoate?
The InChIKey is LXGTYUAXSYBVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-5-6-10-8(9)7(2)3/h4H,1-2,5-6H2,3H3.
What are the key properties of but-3-enyl 2-methylprop-2-enoate?
but-3-enyl 2-methylprop-2-enoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 549883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).