butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol

C15H26O11 — CID 162197824

IUPACbutanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=C(O)CCC(=O)O.OCC(O)CO
InChIInChI=1S/C4H6O4.2C4H6O2.C3H8O3/c5-3(6)1-2-4(7)8;2*1-3(2)4(5)6;4-1-3(6)2-5/h1-2H2,(H,5,6)(H,7,8);2*1H2,2H3,(H,5,6);3-6H,1-2H2
InChIKeyZRELJWZVYSJZCB-UHFFFAOYSA-N
MW382.36 g/mol
LogP-0.44
Rot. Bonds7

About butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol

butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol (PubChem CID 162197824) has the molecular formula C15H26O11 and a molecular weight of 382.36 g/mol. Its IUPAC name is butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol.

Molecular Properties

Compound Namebutanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol
PubChem CID162197824
Molecular FormulaC15H26O11
Molecular Weight382.36 g/mol
Exact Mass382.15
IUPAC Namebutanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=C(O)CCC(=O)O.OCC(O)CO
InChIInChI=1S/C4H6O4.2C4H6O2.C3H8O3/c5-3(6)1-2-4(7)8;2*1-3(2)4(5)6;4-1-3(6)2-5/h1-2H2,(H,5,6)(H,7,8);2*1H2,2H3,(H,5,6);3-6H,1-2H2
InChIKeyZRELJWZVYSJZCB-UHFFFAOYSA-N
XLogP-0.44
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol
CID 122512063
3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 71431738
2-oxopentanedioic acid;propane-1,2,3-triol
CID 172704231
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088
hexane-1,2-diol;2-methylprop-2-enoic acid
CID 126599636
1-methylpiperidine;2-methylprop-2-enoic acid;propane-1,2,3-triol
CID 174805554
acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887
ethane-1,2-diol;tetrakis(2-methylprop-2-enoic acid);propane-1,2-diol
CID 173026059
decanedioic acid;hexakis(propane-1,2,3-triol)
CID 157296752

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol?
The IUPAC name of butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol (CID 162197824) is butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol.
What is the SMILES notation for butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol?
The canonical SMILES for butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol is C=C(C)C(=O)O.C=C(C)C(=O)O.O=C(O)CCC(=O)O.OCC(O)CO.
What is the InChIKey of butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol?
The InChIKey is ZRELJWZVYSJZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.2C4H6O2.C3H8O3/c5-3(6)1-2-4(7)8;2*1-3(2)4(5)6;4-1-3(6)2-5/h1-2H2,(H,5,6)(H,7,8);2*1H2,2H3,(H,5,6);3-6H,1-2H2.
What are the key properties of butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol?
butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol has a molecular weight of 382.36 g/mol, XLogP of -0.44, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol is sourced from PubChem (CID 162197824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).