2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid

C10H12O7 — CID 20697688

IUPAC2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid
SMILESO=C(O)C1=CC(OC(C(=O)O)C(=O)O)CCC1
InChIInChI=1S/C10H12O7/c11-8(12)5-2-1-3-6(4-5)17-7(9(13)14)10(15)16/h4,6-7H,1-3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyGDCNICQVNHOHQI-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.10
Rot. Bonds5

About 2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid

2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid (PubChem CID 20697688) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is 2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid.

Molecular Properties

Compound Name2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid
PubChem CID20697688
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Name2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid
SMILESO=C(O)C1=CC(OC(C(=O)O)C(=O)O)CCC1
InChIInChI=1S/C10H12O7/c11-8(12)5-2-1-3-6(4-5)17-7(9(13)14)10(15)16/h4,6-7H,1-3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyGDCNICQVNHOHQI-UHFFFAOYSA-N
XLogP0.10
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid?
The IUPAC name of 2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid (CID 20697688) is 2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid.
What is the SMILES notation for 2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid?
The canonical SMILES for 2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid is O=C(O)C1=CC(OC(C(=O)O)C(=O)O)CCC1.
What is the InChIKey of 2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid?
The InChIKey is GDCNICQVNHOHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7/c11-8(12)5-2-1-3-6(4-5)17-7(9(13)14)10(15)16/h4,6-7H,1-3H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid?
2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid has a molecular weight of 244.20 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxycyclohex-2-en-1-yl)oxypropanedioic acid is sourced from PubChem (CID 20697688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).