3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid

C9H14O7 — CID 57483158

IUPAC3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid
SMILESCC(C)OC(=O)C(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H14O7/c1-5(2)16-8(14)9(15,3-6(10)11)4-7(12)13/h5,15H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyVRBUFFFVTDWWMY-UHFFFAOYSA-N
MW234.20 g/mol
LogP-0.38
Rot. Bonds6

About 3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid

3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid (PubChem CID 57483158) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is 3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid.

Molecular Properties

Compound Name3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid
PubChem CID57483158
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid
SMILESCC(C)OC(=O)C(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H14O7/c1-5(2)16-8(14)9(15,3-6(10)11)4-7(12)13/h5,15H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyVRBUFFFVTDWWMY-UHFFFAOYSA-N
XLogP-0.38
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid?
The IUPAC name of 3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid (CID 57483158) is 3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid.
What is the SMILES notation for 3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid?
The canonical SMILES for 3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid is CC(C)OC(=O)C(O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid?
The InChIKey is VRBUFFFVTDWWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7/c1-5(2)16-8(14)9(15,3-6(10)11)4-7(12)13/h5,15H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid?
3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid has a molecular weight of 234.20 g/mol, XLogP of -0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid is sourced from PubChem (CID 57483158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).