(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate

C10H14O4 — CID 176752228

IUPAC(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
SMILESC=CC(=C)OCC(O)COC(=O)C=C
InChIInChI=1S/C10H14O4/c1-4-8(3)13-6-9(11)7-14-10(12)5-2/h4-5,9,11H,1-3,6-7H2
InChIKeyMFIBLAHJIJBITO-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.79
Rot. Bonds7

About (3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate

(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate (PubChem CID 176752228) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate.

Molecular Properties

Compound Name(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
PubChem CID176752228
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
SMILESC=CC(=C)OCC(O)COC(=O)C=C
InChIInChI=1S/C10H14O4/c1-4-8(3)13-6-9(11)7-14-10(12)5-2/h4-5,9,11H,1-3,6-7H2
InChIKeyMFIBLAHJIJBITO-UHFFFAOYSA-N
XLogP0.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate with MolForge

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Related Compounds

[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 58121998
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;methane;prop-2-enamide
CID 160685557
(4,4-difluoro-2,6-dihydroxy-7-prop-2-enoyloxyheptyl) prop-2-enoate
CID 155788262
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate
CID 123574852
(3-amino-2-hydroxypropyl) prop-2-enoate;2-methylprop-2-enoic acid
CID 174950031

Frequently Asked Questions

What is the IUPAC name of (3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate?
The IUPAC name of (3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate (CID 176752228) is (3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate.
What is the SMILES notation for (3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate?
The canonical SMILES for (3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate is C=CC(=C)OCC(O)COC(=O)C=C.
What is the InChIKey of (3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate?
The InChIKey is MFIBLAHJIJBITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-8(3)13-6-9(11)7-14-10(12)5-2/h4-5,9,11H,1-3,6-7H2.
What are the key properties of (3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate?
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate has a molecular weight of 198.22 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate is sourced from PubChem (CID 176752228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).