butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate

C11H22O5 — CID 87278867

IUPACbutane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)O.OCCCCO
InChIInChI=1S/C7H12O3.C4H10O2/c1-5(2)7(9)10-4-6(3)8;5-3-1-2-4-6/h6,8H,1,4H2,2-3H3;5-6H,1-4H2
InChIKeyYBORYGGRXUBHBI-UHFFFAOYSA-N
MW234.29 g/mol
LogP0.24
Rot. Bonds6

About butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate

butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate (PubChem CID 87278867) has the molecular formula C11H22O5 and a molecular weight of 234.29 g/mol. Its IUPAC name is butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
PubChem CID87278867
Molecular FormulaC11H22O5
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Namebutane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)O.OCCCCO
InChIInChI=1S/C7H12O3.C4H10O2/c1-5(2)7(9)10-4-6(3)8;5-3-1-2-4-6/h6,8H,1,4H2,2-3H3;5-6H,1-4H2
InChIKeyYBORYGGRXUBHBI-UHFFFAOYSA-N
XLogP0.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753
2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane
CID 158577416
hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
CID 87523431
2-hydroxyethyl 2-methylprop-2-enoate;2-hydroxyethyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 159540810
2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 159218034
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate
CID 87776610

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate?
The IUPAC name of butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate (CID 87278867) is butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate?
The canonical SMILES for butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate?
The InChIKey is YBORYGGRXUBHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C4H10O2/c1-5(2)7(9)10-4-6(3)8;5-3-1-2-4-6/h6,8H,1,4H2,2-3H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate?
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 87278867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).