(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate

C11H16O5 — CID 19429006

IUPAC(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)C(O)OC(=O)C=C
InChIInChI=1S/C11H16O5/c1-4-9(12)15-7-6-8(3)11(14)16-10(13)5-2/h4-5,8,11,14H,1-2,6-7H2,3H3
InChIKeyZBSGJXAIBVMNBS-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.79
Rot. Bonds7

About (4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate

(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate (PubChem CID 19429006) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate.

Molecular Properties

Compound Name(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate
PubChem CID19429006
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)C(O)OC(=O)C=C
InChIInChI=1S/C11H16O5/c1-4-9(12)15-7-6-8(3)11(14)16-10(13)5-2/h4-5,8,11,14H,1-2,6-7H2,3H3
InChIKeyZBSGJXAIBVMNBS-UHFFFAOYSA-N
XLogP0.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
(4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428957
(6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate
CID 54169332
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
CID 102116747
3-prop-2-enoyloxybutyl prop-2-enoate;5-prop-2-enoyloxypentyl prop-2-enoate
CID 162239045
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
propan-2-yl prop-2-enoate;propyl prop-2-enoate
CID 19001097
hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
CID 157302822
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate?
The IUPAC name of (4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate (CID 19429006) is (4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate.
What is the SMILES notation for (4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate?
The canonical SMILES for (4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate is C=CC(=O)OCCC(C)C(O)OC(=O)C=C.
What is the InChIKey of (4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate?
The InChIKey is ZBSGJXAIBVMNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-9(12)15-7-6-8(3)11(14)16-10(13)5-2/h4-5,8,11,14H,1-2,6-7H2,3H3.
What are the key properties of (4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate?
(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate has a molecular weight of 228.24 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate is sourced from PubChem (CID 19429006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).