4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid

C13H22O7 — CID 18668454

IUPAC4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid
SMILESCCC(CC)OC1C(O)C(C(=O)O)CC(C(=O)O)C1O
InChIInChI=1S/C13H22O7/c1-3-6(4-2)20-11-9(14)7(12(16)17)5-8(10(11)15)13(18)19/h6-11,14-15H,3-5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAVQBUPNZBYGPIR-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.09
Rot. Bonds6

About 4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid

4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid (PubChem CID 18668454) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is 4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid
PubChem CID18668454
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid
SMILESCCC(CC)OC1C(O)C(C(=O)O)CC(C(=O)O)C1O
InChIInChI=1S/C13H22O7/c1-3-6(4-2)20-11-9(14)7(12(16)17)5-8(10(11)15)13(18)19/h6-11,14-15H,3-5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAVQBUPNZBYGPIR-UHFFFAOYSA-N
XLogP0.09
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid (CID 18668454) is 4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid is CCC(CC)OC1C(O)C(C(=O)O)CC(C(=O)O)C1O.
What is the InChIKey of 4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid?
The InChIKey is AVQBUPNZBYGPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-3-6(4-2)20-11-9(14)7(12(16)17)5-8(10(11)15)13(18)19/h6-11,14-15H,3-5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid?
4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-5-pentan-3-yloxycyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 18668454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).