3-hydroxy-3-methoxycarbonylpentanedioic acid

C7H10O7 — CID 12566215

IUPAC3-hydroxy-3-methoxycarbonylpentanedioic acid
SMILESCOC(=O)C(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C7H10O7/c1-14-6(12)7(13,2-4(8)9)3-5(10)11/h13H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyHCVBQXINVUFVCE-UHFFFAOYSA-N
MW206.15 g/mol
LogP-1.16
Rot. Bonds5

About 3-hydroxy-3-methoxycarbonylpentanedioic acid

3-hydroxy-3-methoxycarbonylpentanedioic acid (PubChem CID 12566215) has the molecular formula C7H10O7 and a molecular weight of 206.15 g/mol. Its IUPAC name is 3-hydroxy-3-methoxycarbonylpentanedioic acid.

Molecular Properties

Compound Name3-hydroxy-3-methoxycarbonylpentanedioic acid
PubChem CID12566215
Molecular FormulaC7H10O7
Molecular Weight206.15 g/mol
Exact Mass206.04
IUPAC Name3-hydroxy-3-methoxycarbonylpentanedioic acid
SMILESCOC(=O)C(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C7H10O7/c1-14-6(12)7(13,2-4(8)9)3-5(10)11/h13H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyHCVBQXINVUFVCE-UHFFFAOYSA-N
XLogP-1.16
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methoxycarbonylpentanedioic acid?
The IUPAC name of 3-hydroxy-3-methoxycarbonylpentanedioic acid (CID 12566215) is 3-hydroxy-3-methoxycarbonylpentanedioic acid.
What is the SMILES notation for 3-hydroxy-3-methoxycarbonylpentanedioic acid?
The canonical SMILES for 3-hydroxy-3-methoxycarbonylpentanedioic acid is COC(=O)C(O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methoxycarbonylpentanedioic acid?
The InChIKey is HCVBQXINVUFVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7/c1-14-6(12)7(13,2-4(8)9)3-5(10)11/h13H,2-3H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-hydroxy-3-methoxycarbonylpentanedioic acid?
3-hydroxy-3-methoxycarbonylpentanedioic acid has a molecular weight of 206.15 g/mol, XLogP of -1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methoxycarbonylpentanedioic acid is sourced from PubChem (CID 12566215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).