3-ethoxypropyl buta-2,3-dienoate

C9H14O3 — CID 90940644

IUPAC3-ethoxypropyl buta-2,3-dienoate
SMILESC=C=CC(=O)OCCCOCC
InChIInChI=1S/C9H14O3/c1-3-6-9(10)12-8-5-7-11-4-2/h6H,1,4-5,7-8H2,2H3
InChIKeyZOVAALWYKZJQHM-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.30
Rot. Bonds6

About 3-ethoxypropyl buta-2,3-dienoate

3-ethoxypropyl buta-2,3-dienoate (PubChem CID 90940644) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-ethoxypropyl buta-2,3-dienoate.

Molecular Properties

Compound Name3-ethoxypropyl buta-2,3-dienoate
PubChem CID90940644
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-ethoxypropyl buta-2,3-dienoate
SMILESC=C=CC(=O)OCCCOCC
InChIInChI=1S/C9H14O3/c1-3-6-9(10)12-8-5-7-11-4-2/h6H,1,4-5,7-8H2,2H3
InChIKeyZOVAALWYKZJQHM-UHFFFAOYSA-N
XLogP1.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-ethoxybutyl) (Z)-but-2-enedioate
CID 87899357
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-ethoxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
CID 22918013
6-ethoxyhexyl prop-2-enoate
CID 88877184
3-ethoxypropyl acetate
CID 14847874
bis(3-ethoxypropyl) butanedioate
CID 101278689
bis(3-ethoxypropyl) 2-methylpropanedioate
CID 101278684
3-ethoxypropyl 2,2-difluoroacetate
CID 88537747
4-ethoxybutyl 2-hydroxypropanoate
CID 151280591
2-(2-ethoxyethoxy)ethyl prop-2-enoate;pentyl prop-2-enoate
CID 174792741
ethane-1,2-diol;ethoxyethane;4-prop-2-enoyloxybutyl prop-2-enoate
CID 155023920
6-ethoxyhexyl acetate
CID 123617931
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl buta-2,3-dienoate?
The IUPAC name of 3-ethoxypropyl buta-2,3-dienoate (CID 90940644) is 3-ethoxypropyl buta-2,3-dienoate.
What is the SMILES notation for 3-ethoxypropyl buta-2,3-dienoate?
The canonical SMILES for 3-ethoxypropyl buta-2,3-dienoate is C=C=CC(=O)OCCCOCC.
What is the InChIKey of 3-ethoxypropyl buta-2,3-dienoate?
The InChIKey is ZOVAALWYKZJQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-6-9(10)12-8-5-7-11-4-2/h6H,1,4-5,7-8H2,2H3.
What are the key properties of 3-ethoxypropyl buta-2,3-dienoate?
3-ethoxypropyl buta-2,3-dienoate has a molecular weight of 170.21 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl buta-2,3-dienoate is sourced from PubChem (CID 90940644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).