carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C11H25NO9 — CID 174825225

IUPACcarbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESNC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.CH3NO2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;2-1(3)4/h11-16H,1-8H2;2H2,(H,3,4)
InChIKeyXLMVZJYHWFIVSG-UHFFFAOYSA-N
MW315.32 g/mol
LogP-3.45
Rot. Bonds10

About carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 174825225) has the molecular formula C11H25NO9 and a molecular weight of 315.32 g/mol. Its IUPAC name is carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Namecarbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID174825225
Molecular FormulaC11H25NO9
Molecular Weight315.32 g/mol
Exact Mass315.15
IUPAC Namecarbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESNC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.CH3NO2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;2-1(3)4/h11-16H,1-8H2;2H2,(H,3,4)
InChIKeyXLMVZJYHWFIVSG-UHFFFAOYSA-N
XLogP-3.45
TPSA193.93 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.32
LogP ≤ 5-3.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
2-[[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 11038293
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)
CID 175143694
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
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;dodecakis(2-methylprop-2-enoic acid)
CID 173429261
benzoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 67584287
2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 137404857
[2,2-bis(carbamoyloxymethyl)-3-hydroxypropyl] carbamate
CID 23571865
pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid)
CID 172829599
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 70595915
[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
CID 53423506
cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 122611359

Frequently Asked Questions

What is the IUPAC name of carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 174825225) is carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is NC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is XLMVZJYHWFIVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.CH3NO2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;2-1(3)4/h11-16H,1-8H2;2H2,(H,3,4).
What are the key properties of carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 315.32 g/mol, XLogP of -3.45, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 174825225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).