6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid

C13H20O7 — CID 90920700

IUPAC6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid
SMILESCC(=CC=C(C)C(=O)OCC(CO)(CO)CO)C(=O)O
InChIInChI=1S/C13H20O7/c1-9(11(17)18)3-4-10(2)12(19)20-8-13(5-14,6-15)7-16/h3-4,14-16H,5-8H2,1-2H3,(H,17,18)
InChIKeyYBEDGMYCWVSBIP-UHFFFAOYSA-N
MW288.30 g/mol
LogP-0.53
Rot. Bonds8

About 6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid

6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid (PubChem CID 90920700) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid.

Molecular Properties

Compound Name6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid
PubChem CID90920700
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid
SMILESCC(=CC=C(C)C(=O)OCC(CO)(CO)CO)C(=O)O
InChIInChI=1S/C13H20O7/c1-9(11(17)18)3-4-10(2)12(19)20-8-13(5-14,6-15)7-16/h3-4,14-16H,5-8H2,1-2H3,(H,17,18)
InChIKeyYBEDGMYCWVSBIP-UHFFFAOYSA-N
XLogP-0.53
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
CID 174410036
2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid
CID 87072003
6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid
CID 139813753
hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate
CID 91401139
[2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate
CID 57088246
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
CID 87795028
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
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane
CID 90200711
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 6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid?
The IUPAC name of 6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid (CID 90920700) is 6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid.
What is the SMILES notation for 6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid?
The canonical SMILES for 6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid is CC(=CC=C(C)C(=O)OCC(CO)(CO)CO)C(=O)O.
What is the InChIKey of 6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid?
The InChIKey is YBEDGMYCWVSBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-9(11(17)18)3-4-10(2)12(19)20-8-13(5-14,6-15)7-16/h3-4,14-16H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid?
6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid has a molecular weight of 288.30 g/mol, XLogP of -0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid is sourced from PubChem (CID 90920700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).