3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

C11H16O7 — CID 71162654

IUPAC3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESC/C=C/C(=O)OC1CC(O)(C(=O)O)CC(O)C1O
InChIInChI=1S/C11H16O7/c1-2-3-8(13)18-7-5-11(17,10(15)16)4-6(12)9(7)14/h2-3,6-7,9,12,14,17H,4-5H2,1H3,(H,15,16)/b3-2+
InChIKeyVAUXIODEKAITCF-NSCUHMNNSA-N
MW260.24 g/mol
LogP-1.19
Rot. Bonds3

About 3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 71162654) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
PubChem CID71162654
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESC/C=C/C(=O)OC1CC(O)(C(=O)O)CC(O)C1O
InChIInChI=1S/C11H16O7/c1-2-3-8(13)18-7-5-11(17,10(15)16)4-6(12)9(7)14/h2-3,6-7,9,12,14,17H,4-5H2,1H3,(H,15,16)/b3-2+
InChIKeyVAUXIODEKAITCF-NSCUHMNNSA-N
XLogP-1.19
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid (CID 71162654) is 3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid is C/C=C/C(=O)OC1CC(O)(C(=O)O)CC(O)C1O.
What is the InChIKey of 3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is VAUXIODEKAITCF-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H16O7/c1-2-3-8(13)18-7-5-11(17,10(15)16)4-6(12)9(7)14/h2-3,6-7,9,12,14,17H,4-5H2,1H3,(H,15,16)/b3-2+.
What are the key properties of 3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 260.24 g/mol, XLogP of -1.19, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 71162654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).