3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)

C21H38O10 — CID 175393940

IUPAC3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCCOC(CO)C(CO)CCO
InChIInChI=1S/C9H20O4.3C4H6O2/c1-2-5-13-9(7-12)8(6-11)3-4-10;3*1-3(2)4(5)6/h8-12H,2-7H2,1H3;3*1H2,2H3,(H,5,6)
InChIKeyCYEMRTNVDIIFDY-UHFFFAOYSA-N
MW450.53 g/mol
LogP1.71
Rot. Bonds11

About 3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)

3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid) (PubChem CID 175393940) has the molecular formula C21H38O10 and a molecular weight of 450.53 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)
PubChem CID175393940
Molecular FormulaC21H38O10
Molecular Weight450.53 g/mol
Exact Mass450.25
IUPAC Name3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCCOC(CO)C(CO)CCO
InChIInChI=1S/C9H20O4.3C4H6O2/c1-2-5-13-9(7-12)8(6-11)3-4-10;3*1-3(2)4(5)6/h8-12H,2-7H2,1H3;3*1H2,2H3,(H,5,6)
InChIKeyCYEMRTNVDIIFDY-UHFFFAOYSA-N
XLogP1.71
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 51.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 172689953
2-(hydroxymethyl)-2-(1-propoxyethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 162023815
acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid
CID 173453943
3-hydroxy-2-propoxypropanoic acid
CID 87915368
[1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate
CID 57080664
hexane-1,2-diol;2-methylprop-2-enoic acid
CID 126599636
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;2-methylprop-2-enoic acid
CID 87059902
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methylprop-2-enoic acid
CID 88625291
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
CID 173068798
2-ethylpropane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 23373856
ethane-1,2-diol;tetrakis(2-methylprop-2-enoic acid);propane-1,2-diol
CID 173026059

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)?
The IUPAC name of 3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid) (CID 175393940) is 3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid).
What is the SMILES notation for 3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)?
The canonical SMILES for 3-(hydroxymethyl)-2-propoxypentane-1,5-diol;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.CCCOC(CO)C(CO)CCO.
What is the InChIKey of 3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)?
The InChIKey is CYEMRTNVDIIFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4.3C4H6O2/c1-2-5-13-9(7-12)8(6-11)3-4-10;3*1-3(2)4(5)6/h8-12H,2-7H2,1H3;3*1H2,2H3,(H,5,6).
What are the key properties of 3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)?
3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid) has a molecular weight of 450.53 g/mol, XLogP of 1.71, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid) is sourced from PubChem (CID 175393940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).