1-but-3-enoxybutyl prop-2-enoate

C11H18O3 — CID 175006010

IUPAC1-but-3-enoxybutyl prop-2-enoate
SMILESC=CCCOC(CCC)OC(=O)C=C
InChIInChI=1S/C11H18O3/c1-4-7-9-13-11(8-5-2)14-10(12)6-3/h4,6,11H,1,3,5,7-9H2,2H3
InChIKeyPRSGQMRGFDCCJT-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.43
Rot. Bonds8

About 1-but-3-enoxybutyl prop-2-enoate

1-but-3-enoxybutyl prop-2-enoate (PubChem CID 175006010) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-but-3-enoxybutyl prop-2-enoate.

Molecular Properties

Compound Name1-but-3-enoxybutyl prop-2-enoate
PubChem CID175006010
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-but-3-enoxybutyl prop-2-enoate
SMILESC=CCCOC(CCC)OC(=O)C=C
InChIInChI=1S/C11H18O3/c1-4-7-9-13-11(8-5-2)14-10(12)6-3/h4,6,11H,1,3,5,7-9H2,2H3
InChIKeyPRSGQMRGFDCCJT-UHFFFAOYSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-but-3-enoxybutyl prop-2-enoate?
The IUPAC name of 1-but-3-enoxybutyl prop-2-enoate (CID 175006010) is 1-but-3-enoxybutyl prop-2-enoate.
What is the SMILES notation for 1-but-3-enoxybutyl prop-2-enoate?
The canonical SMILES for 1-but-3-enoxybutyl prop-2-enoate is C=CCCOC(CCC)OC(=O)C=C.
What is the InChIKey of 1-but-3-enoxybutyl prop-2-enoate?
The InChIKey is PRSGQMRGFDCCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-7-9-13-11(8-5-2)14-10(12)6-3/h4,6,11H,1,3,5,7-9H2,2H3.
What are the key properties of 1-but-3-enoxybutyl prop-2-enoate?
1-but-3-enoxybutyl prop-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxybutyl prop-2-enoate is sourced from PubChem (CID 175006010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).