(4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate

C12H18O5 — CID 19428957

IUPAC(4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)C(C)C(O)OC(=O)C=C
InChIInChI=1S/C12H18O5/c1-5-10(13)16-7-8(3)9(4)12(15)17-11(14)6-2/h5-6,8-9,12,15H,1-2,7H2,3-4H3
InChIKeyYDKIUIKWKJIZNY-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.04
Rot. Bonds7

About (4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate

(4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate (PubChem CID 19428957) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate.

Molecular Properties

Compound Name(4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate
PubChem CID19428957
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)C(C)C(O)OC(=O)C=C
InChIInChI=1S/C12H18O5/c1-5-10(13)16-7-8(3)9(4)12(15)17-11(14)6-2/h5-6,8-9,12,15H,1-2,7H2,3-4H3
InChIKeyYDKIUIKWKJIZNY-UHFFFAOYSA-N
XLogP1.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.04
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

(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19429006
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 139889526
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 121420632
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate?
The IUPAC name of (4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate (CID 19428957) is (4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate.
What is the SMILES notation for (4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate?
The canonical SMILES for (4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate is C=CC(=O)OCC(C)C(C)C(O)OC(=O)C=C.
What is the InChIKey of (4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate?
The InChIKey is YDKIUIKWKJIZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-10(13)16-7-8(3)9(4)12(15)17-11(14)6-2/h5-6,8-9,12,15H,1-2,7H2,3-4H3.
What are the key properties of (4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate?
(4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate is sourced from PubChem (CID 19428957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).