propyl (E)-3-ethoxy-2-methylprop-2-enoate

C9H16O3 — CID 88810340

IUPACpropyl (E)-3-ethoxy-2-methylprop-2-enoate
SMILESCCCOC(=O)/C(C)=C/OCC
InChIInChI=1S/C9H16O3/c1-4-6-12-9(10)8(3)7-11-5-2/h7H,4-6H2,1-3H3/b8-7+
InChIKeyMXDPMBHMOWKKTP-BQYQJAHWSA-N
MW172.22 g/mol
LogP1.88
Rot. Bonds5

About propyl (E)-3-ethoxy-2-methylprop-2-enoate

propyl (E)-3-ethoxy-2-methylprop-2-enoate (PubChem CID 88810340) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is propyl (E)-3-ethoxy-2-methylprop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-ethoxy-2-methylprop-2-enoate
PubChem CID88810340
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namepropyl (E)-3-ethoxy-2-methylprop-2-enoate
SMILESCCCOC(=O)/C(C)=C/OCC
InChIInChI=1S/C9H16O3/c1-4-6-12-9(10)8(3)7-11-5-2/h7H,4-6H2,1-3H3/b8-7+
InChIKeyMXDPMBHMOWKKTP-BQYQJAHWSA-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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
ethyl 3-(2-aminoethoxy)-2-methylprop-2-enoate
CID 173442797
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
propyl 4,4,4-trihydroxy-2-methylbut-2-enoate
CID 174502938
2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
CID 174410036
2-(3-butoxy-2-methyl-3-oxoprop-1-enoxy)ethyl-trimethylazanium
CID 175345950
1-O-ethyl 2-O-propyl oxalate
CID 6420312
propyl (E)-2-methylhept-2-enoate
CID 13122849
propyl 4-amino-2-methylpent-2-enoate
CID 173339937
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486
ethyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-methylprop-2-enoate
CID 174610941

Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-ethoxy-2-methylprop-2-enoate?
The IUPAC name of propyl (E)-3-ethoxy-2-methylprop-2-enoate (CID 88810340) is propyl (E)-3-ethoxy-2-methylprop-2-enoate.
What is the SMILES notation for propyl (E)-3-ethoxy-2-methylprop-2-enoate?
The canonical SMILES for propyl (E)-3-ethoxy-2-methylprop-2-enoate is CCCOC(=O)/C(C)=C/OCC.
What is the InChIKey of propyl (E)-3-ethoxy-2-methylprop-2-enoate?
The InChIKey is MXDPMBHMOWKKTP-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-6-12-9(10)8(3)7-11-5-2/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of propyl (E)-3-ethoxy-2-methylprop-2-enoate?
propyl (E)-3-ethoxy-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 propyl (E)-3-ethoxy-2-methylprop-2-enoate is sourced from PubChem (CID 88810340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).