2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid)

C29H52O12 — CID 175253886

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)OCCCCCCCCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C15H28O2.C5H12O4.3C3H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;6-1-5(2-7,3-8)4-9;3*1-2-3(4)5/h4H,2-3,5-14H2,1H3;6-9H,1-4H2;3*2H,1H2,(H,4,5)
InChIKeyRLADZOQDCUNNOW-UHFFFAOYSA-N
MW592.72 g/mol
LogP3.35
Rot. Bonds19

About 2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid) (PubChem CID 175253886) has the molecular formula C29H52O12 and a molecular weight of 592.72 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid)
PubChem CID175253886
Molecular FormulaC29H52O12
Molecular Weight592.72 g/mol
Exact Mass592.35
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)OCCCCCCCCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C15H28O2.C5H12O4.3C3H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;6-1-5(2-7,3-8)4-9;3*1-2-3(4)5/h4H,2-3,5-14H2,1H3;6-9H,1-4H2;3*2H,1H2,(H,4,5)
InChIKeyRLADZOQDCUNNOW-UHFFFAOYSA-N
XLogP3.35
TPSA219.12 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 53.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate
CID 160979540
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
pentatriacontyl prop-2-enoate
CID 141309454
decyl prop-2-enoate
CID 162172023
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid) (CID 175253886) is 2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)OCCCCCCCCCCCC.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid)?
The InChIKey is RLADZOQDCUNNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2.C5H12O4.3C3H4O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;6-1-5(2-7,3-8)4-9;3*1-2-3(4)5/h4H,2-3,5-14H2,1H3;6-9H,1-4H2;3*2H,1H2,(H,4,5).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid) has a molecular weight of 592.72 g/mol, XLogP of 3.35, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;dodecyl prop-2-enoate;tris(prop-2-enoic acid) is sourced from PubChem (CID 175253886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).