5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid

C16H22O9 — CID 58454445

IUPAC5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1CC(C(=O)O)CC(C(=O)O)C1
InChIInChI=1S/C16H22O9/c1-8(2)15(22)24-6-12(17)7-25-16(23)11-4-9(13(18)19)3-10(5-11)14(20)21/h9-12,17H,1,3-7H2,2H3,(H,18,19)(H,20,21)
InChIKeyIHXRXZIQTFVPGE-UHFFFAOYSA-N
MW358.34 g/mol
LogP0.21
Rot. Bonds8

About 5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid

5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid (PubChem CID 58454445) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is 5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid
PubChem CID58454445
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1CC(C(=O)O)CC(C(=O)O)C1
InChIInChI=1S/C16H22O9/c1-8(2)15(22)24-6-12(17)7-25-16(23)11-4-9(13(18)19)3-10(5-11)14(20)21/h9-12,17H,1,3-7H2,2H3,(H,18,19)(H,20,21)
InChIKeyIHXRXZIQTFVPGE-UHFFFAOYSA-N
XLogP0.21
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid (CID 58454445) is 5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid is C=C(C)C(=O)OCC(O)COC(=O)C1CC(C(=O)O)CC(C(=O)O)C1.
What is the InChIKey of 5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid?
The InChIKey is IHXRXZIQTFVPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O9/c1-8(2)15(22)24-6-12(17)7-25-16(23)11-4-9(13(18)19)3-10(5-11)14(20)21/h9-12,17H,1,3-7H2,2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid?
5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid has a molecular weight of 358.34 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 58454445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).