2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid

C10H14O3 — CID 169300305

IUPAC2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC/C=C\CCC1=O
InChIInChI=1S/C10H14O3/c11-9-6-4-2-1-3-5-8(9)7-10(12)13/h1-2,8H,3-7H2,(H,12,13)/b2-1-/t8-/m0/s1
InChIKeyBVZRVSJHAXTAMS-JQSQLHRZSA-N
MW182.22 g/mol
LogP1.78
Rot. Bonds2

About 2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid

2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid (PubChem CID 169300305) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid
PubChem CID169300305
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC/C=C\CCC1=O
InChIInChI=1S/C10H14O3/c11-9-6-4-2-1-3-5-8(9)7-10(12)13/h1-2,8H,3-7H2,(H,12,13)/b2-1-/t8-/m0/s1
InChIKeyBVZRVSJHAXTAMS-JQSQLHRZSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid (CID 169300305) is 2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid is O=C(O)C[C@@H]1CC/C=C\CCC1=O.
What is the InChIKey of 2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid?
The InChIKey is BVZRVSJHAXTAMS-JQSQLHRZSA-N. The full InChI is InChI=1S/C10H14O3/c11-9-6-4-2-1-3-5-8(9)7-10(12)13/h1-2,8H,3-7H2,(H,12,13)/b2-1-/t8-/m0/s1.
What are the key properties of 2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid?
2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid has a molecular weight of 182.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid is sourced from PubChem (CID 169300305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).