1-hexoxypropyl 2-methylprop-2-enoate

C13H24O3 — CID 20520351

IUPAC1-hexoxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)OCCCCCC
InChIInChI=1S/C13H24O3/c1-5-7-8-9-10-15-12(6-2)16-13(14)11(3)4/h12H,3,5-10H2,1-2,4H3
InChIKeyYTEVAJQZJSRDBR-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.44
Rot. Bonds9

About 1-hexoxypropyl 2-methylprop-2-enoate

1-hexoxypropyl 2-methylprop-2-enoate (PubChem CID 20520351) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-hexoxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-hexoxypropyl 2-methylprop-2-enoate
PubChem CID20520351
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-hexoxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)OCCCCCC
InChIInChI=1S/C13H24O3/c1-5-7-8-9-10-15-12(6-2)16-13(14)11(3)4/h12H,3,5-10H2,1-2,4H3
InChIKeyYTEVAJQZJSRDBR-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.44
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexoxypropyl 2-methylprop-2-enoate?
The IUPAC name of 1-hexoxypropyl 2-methylprop-2-enoate (CID 20520351) is 1-hexoxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-hexoxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 1-hexoxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)OCCCCCC.
What is the InChIKey of 1-hexoxypropyl 2-methylprop-2-enoate?
The InChIKey is YTEVAJQZJSRDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-7-8-9-10-15-12(6-2)16-13(14)11(3)4/h12H,3,5-10H2,1-2,4H3.
What are the key properties of 1-hexoxypropyl 2-methylprop-2-enoate?
1-hexoxypropyl 2-methylprop-2-enoate has a molecular weight of 228.33 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 20520351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).