2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid

C16H28O10 — CID 89407398

IUPAC2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
SMILESCC(=CC(C=C(C)C(=O)O)(CO)OCCO)C(=O)O.OCCOCCO
InChIInChI=1S/C12H18O7.C4H10O3/c1-8(10(15)16)5-12(7-14,19-4-3-13)6-9(2)11(17)18;5-1-3-7-4-2-6/h5-6,13-14H,3-4,7H2,1-2H3,(H,15,16)(H,17,18);5-6H,1-4H2
InChIKeyCVYZTBYQXAVHOI-UHFFFAOYSA-N
MW380.39 g/mol
LogP-1.22
Rot. Bonds12

About 2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid

2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid (PubChem CID 89407398) has the molecular formula C16H28O10 and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
PubChem CID89407398
Molecular FormulaC16H28O10
Molecular Weight380.39 g/mol
Exact Mass380.17
IUPAC Name2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
SMILESCC(=CC(C=C(C)C(=O)O)(CO)OCCO)C(=O)O.OCCOCCO
InChIInChI=1S/C12H18O7.C4H10O3/c1-8(10(15)16)5-12(7-14,19-4-3-13)6-9(2)11(17)18;5-1-3-7-4-2-6/h5-6,13-14H,3-4,7H2,1-2H3,(H,15,16)(H,17,18);5-6H,1-4H2
InChIKeyCVYZTBYQXAVHOI-UHFFFAOYSA-N
XLogP-1.22
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 5-1.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

acetic acid;2-(2-hydroxyethoxy)ethanol
CID 158067636
bis(2-[2-(2-hydroxyethoxy)ethoxy]ethanol);2-methylbut-2-enoic acid;bis(2-methylprop-2-enoic acid)
CID 174624671
ethane-1,2-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;2-methylbut-2-enoic acid;bis(2-methylprop-2-enoic acid)
CID 174938125
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methylprop-2-enoic acid
CID 88626217
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methylprop-2-enoic acid
CID 88625291
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;tetrakis(2-methylprop-2-enoic acid)
CID 173364076
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;2-methylprop-2-enoic acid
CID 87059902
4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 54389591
2-(2-hydroxyethoxy)ethanol;2-methylbut-2-enoic acid;bis(2-methylprop-2-enoic acid);styrene
CID 67644333
4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
CID 54092775
acetic acid;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;2-methylprop-2-enoic acid
CID 175016263
acetic acid;acetyl ethaneperoxoate;2-(2-hydroxyethoxy)ethanol
CID 88742997

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid?
The IUPAC name of 2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid (CID 89407398) is 2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid?
The canonical SMILES for 2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid is CC(=CC(C=C(C)C(=O)O)(CO)OCCO)C(=O)O.OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid?
The InChIKey is CVYZTBYQXAVHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7.C4H10O3/c1-8(10(15)16)5-12(7-14,19-4-3-13)6-9(2)11(17)18;5-1-3-7-4-2-6/h5-6,13-14H,3-4,7H2,1-2H3,(H,15,16)(H,17,18);5-6H,1-4H2.
What are the key properties of 2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid?
2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid has a molecular weight of 380.39 g/mol, XLogP of -1.22, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid is sourced from PubChem (CID 89407398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).