3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid

C12H18O6 — CID 58672102

IUPAC3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid
SMILESCC=CC(=O)OC1CC(O)(C(=O)O)CC(C)C1O
InChIInChI=1S/C12H18O6/c1-3-4-9(13)18-8-6-12(17,11(15)16)5-7(2)10(8)14/h3-4,7-8,10,14,17H,5-6H2,1-2H3,(H,15,16)
InChIKeyLFBMJRKXNSUCMW-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.08
Rot. Bonds3

About 3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid

3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid (PubChem CID 58672102) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid
PubChem CID58672102
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid
SMILESCC=CC(=O)OC1CC(O)(C(=O)O)CC(C)C1O
InChIInChI=1S/C12H18O6/c1-3-4-9(13)18-8-6-12(17,11(15)16)5-7(2)10(8)14/h3-4,7-8,10,14,17H,5-6H2,1-2H3,(H,15,16)
InChIKeyLFBMJRKXNSUCMW-UHFFFAOYSA-N
XLogP0.08
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.08
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 3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid (CID 58672102) is 3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid is CC=CC(=O)OC1CC(O)(C(=O)O)CC(C)C1O.
What is the InChIKey of 3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid?
The InChIKey is LFBMJRKXNSUCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-4-9(13)18-8-6-12(17,11(15)16)5-7(2)10(8)14/h3-4,7-8,10,14,17H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid?
3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enoyloxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 58672102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).