6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid

C14H16O7 — CID 139877792

IUPAC6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC1(C(=O)O)C(CCO)=CC=CC1C(=O)O
InChIInChI=1S/C14H16O7/c1-8(2)12(18)21-14(13(19)20)9(6-7-15)4-3-5-10(14)11(16)17/h3-5,10,15H,1,6-7H2,2H3,(H,16,17)(H,19,20)
InChIKeyTWWFFXACQXOHGH-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.51
Rot. Bonds6

About 6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid

6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 139877792) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID139877792
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC1(C(=O)O)C(CCO)=CC=CC1C(=O)O
InChIInChI=1S/C14H16O7/c1-8(2)12(18)21-14(13(19)20)9(6-7-15)4-3-5-10(14)11(16)17/h3-5,10,15H,1,6-7H2,2H3,(H,16,17)(H,19,20)
InChIKeyTWWFFXACQXOHGH-UHFFFAOYSA-N
XLogP0.51
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 139877792) is 6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid is C=C(C)C(=O)OC1(C(=O)O)C(CCO)=CC=CC1C(=O)O.
What is the InChIKey of 6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is TWWFFXACQXOHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-8(2)12(18)21-14(13(19)20)9(6-7-15)4-3-5-10(14)11(16)17/h3-5,10,15H,1,6-7H2,2H3,(H,16,17)(H,19,20).
What are the key properties of 6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 139877792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).