2-ethoxycarbonyloxane-2-carboxylic acid

C9H14O5 — CID 146049463

IUPAC2-ethoxycarbonyloxane-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCCCO1
InChIInChI=1S/C9H14O5/c1-2-13-8(12)9(7(10)11)5-3-4-6-14-9/h2-6H2,1H3,(H,10,11)
InChIKeyMOTNJFSVVPQRBT-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.57
Rot. Bonds3

About 2-ethoxycarbonyloxane-2-carboxylic acid

2-ethoxycarbonyloxane-2-carboxylic acid (PubChem CID 146049463) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-ethoxycarbonyloxane-2-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyloxane-2-carboxylic acid
PubChem CID146049463
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-ethoxycarbonyloxane-2-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCCCO1
InChIInChI=1S/C9H14O5/c1-2-13-8(12)9(7(10)11)5-3-4-6-14-9/h2-6H2,1H3,(H,10,11)
InChIKeyMOTNJFSVVPQRBT-UHFFFAOYSA-N
XLogP0.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
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-ethoxycarbonyloxane-2-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyloxane-2-carboxylic acid (CID 146049463) is 2-ethoxycarbonyloxane-2-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyloxane-2-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyloxane-2-carboxylic acid is CCOC(=O)C1(C(=O)O)CCCCO1.
What is the InChIKey of 2-ethoxycarbonyloxane-2-carboxylic acid?
The InChIKey is MOTNJFSVVPQRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-13-8(12)9(7(10)11)5-3-4-6-14-9/h2-6H2,1H3,(H,10,11).
What are the key properties of 2-ethoxycarbonyloxane-2-carboxylic acid?
2-ethoxycarbonyloxane-2-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyloxane-2-carboxylic acid is sourced from PubChem (CID 146049463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).