1-propoxyethyl 2-methylprop-2-enoate

C9H16O3 — CID 22178986

IUPAC1-propoxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OCCC
InChIInChI=1S/C9H16O3/c1-5-6-11-8(4)12-9(10)7(2)3/h8H,2,5-6H2,1,3-4H3
InChIKeyBBVLSEOAGHGYDQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.88
Rot. Bonds5

About 1-propoxyethyl 2-methylprop-2-enoate

1-propoxyethyl 2-methylprop-2-enoate (PubChem CID 22178986) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-propoxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-propoxyethyl 2-methylprop-2-enoate
PubChem CID22178986
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-propoxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OCCC
InChIInChI=1S/C9H16O3/c1-5-6-11-8(4)12-9(10)7(2)3/h8H,2,5-6H2,1,3-4H3
InChIKeyBBVLSEOAGHGYDQ-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-propoxyethyl 2-methylprop-2-enoate?
The IUPAC name of 1-propoxyethyl 2-methylprop-2-enoate (CID 22178986) is 1-propoxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-propoxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-propoxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)OCCC.
What is the InChIKey of 1-propoxyethyl 2-methylprop-2-enoate?
The InChIKey is BBVLSEOAGHGYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-6-11-8(4)12-9(10)7(2)3/h8H,2,5-6H2,1,3-4H3.
What are the key properties of 1-propoxyethyl 2-methylprop-2-enoate?
1-propoxyethyl 2-methylprop-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22178986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).