3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid

C14H20O4 — CID 114228026

IUPAC3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(C2/C=C\CCCCC2)COCCC1=O
InChIInChI=1S/C14H20O4/c15-12-8-9-18-10-14(12,13(16)17)11-6-4-2-1-3-5-7-11/h4,6,11H,1-3,5,7-10H2,(H,16,17)/b6-4-
InChIKeyLUACPQZDFBTAMK-XQRVVYSFSA-N
MW252.31 g/mol
LogP2.18
Rot. Bonds2

About 3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid

3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid (PubChem CID 114228026) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid
PubChem CID114228026
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(C2/C=C\CCCCC2)COCCC1=O
InChIInChI=1S/C14H20O4/c15-12-8-9-18-10-14(12,13(16)17)11-6-4-2-1-3-5-7-11/h4,6,11H,1-3,5,7-10H2,(H,16,17)/b6-4-
InChIKeyLUACPQZDFBTAMK-XQRVVYSFSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid (CID 114228026) is 3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid is O=C(O)C1(C2/C=C\CCCCC2)COCCC1=O.
What is the InChIKey of 3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid?
The InChIKey is LUACPQZDFBTAMK-XQRVVYSFSA-N. The full InChI is InChI=1S/C14H20O4/c15-12-8-9-18-10-14(12,13(16)17)11-6-4-2-1-3-5-7-11/h4,6,11H,1-3,5,7-10H2,(H,16,17)/b6-4-.
What are the key properties of 3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid?
3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-cyclooct-2-en-1-yl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 114228026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).