5-propan-2-yloxane-2,3,4-tricarboxylic acid

C11H16O7 — CID 138650986

IUPAC5-propan-2-yloxane-2,3,4-tricarboxylic acid
SMILESCC(C)C1COC(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C11H16O7/c1-4(2)5-3-18-8(11(16)17)7(10(14)15)6(5)9(12)13/h4-8H,3H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyMONLIBGJULCNOK-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.14
Rot. Bonds4

About 5-propan-2-yloxane-2,3,4-tricarboxylic acid

5-propan-2-yloxane-2,3,4-tricarboxylic acid (PubChem CID 138650986) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 5-propan-2-yloxane-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name5-propan-2-yloxane-2,3,4-tricarboxylic acid
PubChem CID138650986
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name5-propan-2-yloxane-2,3,4-tricarboxylic acid
SMILESCC(C)C1COC(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C11H16O7/c1-4(2)5-3-18-8(11(16)17)7(10(14)15)6(5)9(12)13/h4-8H,3H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyMONLIBGJULCNOK-UHFFFAOYSA-N
XLogP0.14
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yloxane-2,3,4-tricarboxylic acid?
The IUPAC name of 5-propan-2-yloxane-2,3,4-tricarboxylic acid (CID 138650986) is 5-propan-2-yloxane-2,3,4-tricarboxylic acid.
What is the SMILES notation for 5-propan-2-yloxane-2,3,4-tricarboxylic acid?
The canonical SMILES for 5-propan-2-yloxane-2,3,4-tricarboxylic acid is CC(C)C1COC(C(=O)O)C(C(=O)O)C1C(=O)O.
What is the InChIKey of 5-propan-2-yloxane-2,3,4-tricarboxylic acid?
The InChIKey is MONLIBGJULCNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c1-4(2)5-3-18-8(11(16)17)7(10(14)15)6(5)9(12)13/h4-8H,3H2,1-2H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 5-propan-2-yloxane-2,3,4-tricarboxylic acid?
5-propan-2-yloxane-2,3,4-tricarboxylic acid has a molecular weight of 260.24 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxane-2,3,4-tricarboxylic acid is sourced from PubChem (CID 138650986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).