(4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C15H26O6 — CID 172689953

IUPAC(4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC(CCO)OCCC
InChIInChI=1S/C11H20O4.C4H6O2/c1-4-7-14-10(5-6-12)8-15-11(13)9(2)3;1-3(2)4(5)6/h10,12H,2,4-8H2,1,3H3;1H2,2H3,(H,5,6)
InChIKeyBNWKFFDRWPCNHP-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.93
Rot. Bonds9

About (4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid

(4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 172689953) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID172689953
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC(CCO)OCCC
InChIInChI=1S/C11H20O4.C4H6O2/c1-4-7-14-10(5-6-12)8-15-11(13)9(2)3;1-3(2)4(5)6/h10,12H,2,4-8H2,1,3H3;1H2,2H3,(H,5,6)
InChIKeyBNWKFFDRWPCNHP-UHFFFAOYSA-N
XLogP1.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)
CID 175393940
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid
CID 54553675
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
3-(2-methylprop-2-enoyloxy)-2-phosphanylpropanoic acid
CID 141058700
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
2-dimethylsilyloxybutyl 2-methylprop-2-enoate
CID 123902003
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
3-propoxyhexan-1-ol
CID 139839964
azane;propyl 2-methylprop-2-enoate
CID 172812841

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of (4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 172689953) is (4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for (4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for (4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OCC(CCO)OCCC.
What is the InChIKey of (4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is BNWKFFDRWPCNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.C4H6O2/c1-4-7-14-10(5-6-12)8-15-11(13)9(2)3;1-3(2)4(5)6/h10,12H,2,4-8H2,1,3H3;1H2,2H3,(H,5,6).
What are the key properties of (4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
(4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 302.37 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 172689953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).