2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate

C14H28O12 — CID 174679846

IUPAC2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate
SMILESC=CC(=O)OC(O)(O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.C4H6O5/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-2-3(5)9-4(6,7)8/h11-16H,1-8H2;2,6-8H,1H2
InChIKeyBWLQIGUKXABGPV-UHFFFAOYSA-N
MW388.37 g/mol
LogP-4.77
Rot. Bonds12

About 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate (PubChem CID 174679846) has the molecular formula C14H28O12 and a molecular weight of 388.37 g/mol. Its IUPAC name is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate
PubChem CID174679846
Molecular FormulaC14H28O12
Molecular Weight388.37 g/mol
Exact Mass388.16
IUPAC Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate
SMILESC=CC(=O)OC(O)(O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.C4H6O5/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-2-3(5)9-4(6,7)8/h11-16H,1-8H2;2,6-8H,1H2
InChIKeyBWLQIGUKXABGPV-UHFFFAOYSA-N
XLogP-4.77
TPSA217.60 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500388.37
LogP ≤ 5-4.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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)propyl]peroxy-1,2,2-tri(prop-2-enoyloxy)ethyl] prop-2-enoate
CID 87887493
hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 88673910
[3-hydroxy-1-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-[hydroxy-di(prop-2-enoyloxy)methyl]-2-(hydroxymethyl)-3,3-di(prop-2-enoyloxy)propyl] prop-2-enoate
CID 141130683
[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159645135
[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate
CID 139630906
2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propoxy]methyl]-3-prop-2-enoxypropoxy]methyl]propane-1,3-diol
CID 170562720
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
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174825225

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate?
The IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate (CID 174679846) is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate.
What is the SMILES notation for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate?
The canonical SMILES for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate is C=CC(=O)OC(O)(O)O.OCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate?
The InChIKey is BWLQIGUKXABGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C4H6O5/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-2-3(5)9-4(6,7)8/h11-16H,1-8H2;2,6-8H,1H2.
What are the key properties of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate?
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate has a molecular weight of 388.37 g/mol, XLogP of -4.77, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate is sourced from PubChem (CID 174679846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).