4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid)

C26H48O11 — CID 173169597

IUPAC4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCCCC(O)(CCCO)CCC(CO)(CO)CO
InChIInChI=1S/C14H30O5.3C4H6O2/c1-2-3-5-14(19,6-4-9-15)8-7-13(10-16,11-17)12-18;3*1-3(2)4(5)6/h15-19H,2-12H2,1H3;3*1H2,2H3,(H,5,6)
InChIKeyQNQOKMCGYXXKAY-UHFFFAOYSA-N
MW536.66 g/mol
LogP2.37
Rot. Bonds15

About 4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid)

4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid) (PubChem CID 173169597) has the molecular formula C26H48O11 and a molecular weight of 536.66 g/mol. Its IUPAC name is 4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid)
PubChem CID173169597
Molecular FormulaC26H48O11
Molecular Weight536.66 g/mol
Exact Mass536.32
IUPAC Name4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCCCC(O)(CCCO)CCC(CO)(CO)CO
InChIInChI=1S/C14H30O5.3C4H6O2/c1-2-3-5-14(19,6-4-9-15)8-7-13(10-16,11-17)12-18;3*1-3(2)4(5)6/h15-19H,2-12H2,1H3;3*1H2,2H3,(H,5,6)
InChIKeyQNQOKMCGYXXKAY-UHFFFAOYSA-N
XLogP2.37
TPSA213.05 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 52.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 162113428
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)
CID 173132083
2-methylprop-2-enoic acid;octan-1-ol
CID 174681035
decan-1-ol;2-methylprop-2-enoic acid
CID 174640538
bis(2-methylprop-2-enoic acid);octane-1,8-diol
CID 87149429
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 158139440
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
CID 173068798
benzoic acid;4-butyloctane-1,4-diol
CID 174461448
2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 173221405
4-decyltetradecane-1,4-diol
CID 170650453
2-methylprop-2-enoic acid;octacosane
CID 158715869
potassium;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hydride;tris(2-methylprop-2-enoic acid)
CID 173388304

Frequently Asked Questions

What is the IUPAC name of 4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid)?
The IUPAC name of 4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid) (CID 173169597) is 4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid).
What is the SMILES notation for 4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid)?
The canonical SMILES for 4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCCCC(O)(CCCO)CCC(CO)(CO)CO.
What is the InChIKey of 4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid)?
The InChIKey is QNQOKMCGYXXKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5.3C4H6O2/c1-2-3-5-14(19,6-4-9-15)8-7-13(10-16,11-17)12-18;3*1-3(2)4(5)6/h15-19H,2-12H2,1H3;3*1H2,2H3,(H,5,6).
What are the key properties of 4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid)?
4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid) has a molecular weight of 536.66 g/mol, XLogP of 2.37, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid) is sourced from PubChem (CID 173169597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).