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

C21H31NO12 — CID 70556593

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.NC(=O)Oc1ccccc1.OCC(CO)(CO)CO
InChIInChI=1S/C7H7NO2.C5H12O4.3C3H4O2/c8-7(9)10-6-4-2-1-3-5-6;6-1-5(2-7,3-8)4-9;3*1-2-3(4)5/h1-5H,(H2,8,9);6-9H,1-4H2;3*2H,1H2,(H,4,5)
InChIKeyFNZQOXZMSKJBDW-UHFFFAOYSA-N
MW489.47 g/mol
LogP-0.14
Rot. Bonds8

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

2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid) (PubChem CID 70556593) has the molecular formula C21H31NO12 and a molecular weight of 489.47 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid)
PubChem CID70556593
Molecular FormulaC21H31NO12
Molecular Weight489.47 g/mol
Exact Mass489.18
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.NC(=O)Oc1ccccc1.OCC(CO)(CO)CO
InChIInChI=1S/C7H7NO2.C5H12O4.3C3H4O2/c8-7(9)10-6-4-2-1-3-5-6;6-1-5(2-7,3-8)4-9;3*1-2-3(4)5/h1-5H,(H2,8,9);6-9H,1-4H2;3*2H,1H2,(H,4,5)
InChIKeyFNZQOXZMSKJBDW-UHFFFAOYSA-N
XLogP-0.14
TPSA245.14 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 5-0.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

phenyl carbamate;prop-1-ene
CID 158313196
2,2-bis(hydroxymethyl)propane-1,3-diol;octakis(prop-2-enoic acid)
CID 162108316
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
butane;phenyl carbamate
CID 145076324
2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene
CID 174588537
2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
CID 175217671
phenoxybenzene;prop-2-enoic acid
CID 66735010
2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene
CID 174878058
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)
CID 175143694
prop-2-enoic acid;prop-2-enoxybenzene
CID 174376278
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
phenyl carbamate;thiophene
CID 18406692

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid) (CID 70556593) is 2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.NC(=O)Oc1ccccc1.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid)?
The InChIKey is FNZQOXZMSKJBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C5H12O4.3C3H4O2/c8-7(9)10-6-4-2-1-3-5-6;6-1-5(2-7,3-8)4-9;3*1-2-3(4)5/h1-5H,(H2,8,9);6-9H,1-4H2;3*2H,1H2,(H,4,5).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;phenyl carbamate;tris(prop-2-enoic acid) has a molecular weight of 489.47 g/mol, XLogP of -0.14, 8 rotatable bonds, 8 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;phenyl carbamate;tris(prop-2-enoic acid) is sourced from PubChem (CID 70556593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).