butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate

C18H30O9 — CID 159155027

IUPACbutanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate
SMILESC=C(C)C(=O)OCO.C=C(C)C(=O)OCOC(=O)CCC.CCCC(=O)O
InChIInChI=1S/C9H14O4.C5H8O3.C4H8O2/c1-4-5-8(10)12-6-13-9(11)7(2)3;1-4(2)5(7)8-3-6;1-2-3-4(5)6/h2,4-6H2,1,3H3;6H,1,3H2,2H3;2-3H2,1H3,(H,5,6)
InChIKeyKJTXCRKMLBCEQC-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.33
Rot. Bonds9

About butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate

butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate (PubChem CID 159155027) has the molecular formula C18H30O9 and a molecular weight of 390.43 g/mol. Its IUPAC name is butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate.

Molecular Properties

Compound Namebutanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate
PubChem CID159155027
Molecular FormulaC18H30O9
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Namebutanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate
SMILESC=C(C)C(=O)OCO.C=C(C)C(=O)OCOC(=O)CCC.CCCC(=O)O
InChIInChI=1S/C9H14O4.C5H8O3.C4H8O2/c1-4-5-8(10)12-6-13-9(11)7(2)3;1-4(2)5(7)8-3-6;1-2-3-4(5)6/h2,4-6H2,1,3H3;6H,1,3H2,2H3;2-3H2,1H3,(H,5,6)
InChIKeyKJTXCRKMLBCEQC-UHFFFAOYSA-N
XLogP2.33
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

tris(hydroxymethyl 2-methylprop-2-enoate);propane
CID 157070076
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
2-methylprop-2-enoyl butanoate
CID 19018301
3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid
CID 170666581
2-methylprop-2-enoyl butanoate;zirconium
CID 87105460
methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
CID 159376131
amino butanoate;2-methylprop-2-enoic acid
CID 174862062
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
ethenyl butanoate;prop-2-enyl 2-methylprop-2-enoate
CID 174874911
3-butanoyloxypropanoic acid;ethane
CID 159299960

Frequently Asked Questions

What is the IUPAC name of butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate?
The IUPAC name of butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate (CID 159155027) is butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate.
What is the SMILES notation for butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate?
The canonical SMILES for butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate is C=C(C)C(=O)OCO.C=C(C)C(=O)OCOC(=O)CCC.CCCC(=O)O.
What is the InChIKey of butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate?
The InChIKey is KJTXCRKMLBCEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.C5H8O3.C4H8O2/c1-4-5-8(10)12-6-13-9(11)7(2)3;1-4(2)5(7)8-3-6;1-2-3-4(5)6/h2,4-6H2,1,3H3;6H,1,3H2,2H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate?
butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate has a molecular weight of 390.43 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate is sourced from PubChem (CID 159155027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).