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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-8-chlorocyclooct-4-en-1-one
CID 11019145
2-(1,1,3-trioxothian-4-yl)acetic acid
CID 82396056
(2R)-2-ethylcyclohept-4-en-1-one
CID 12064651
2-[(1R)-2-methylidene-3-oxocyclopentyl]acetic acid
CID 132555561
2-[(1R)-2-phenylcyclopent-2-en-1-yl]acetic acid
CID 131567740
2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-6-yl)acetic acid
CID 82414310
2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid
CID 86715059
2-[(1S)-2-oxo-4-phenylcyclohex-3-en-1-yl]acetic acid
CID 92979676
2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-4-yl)acetic acid
CID 82414343
2-(5,6-dihydro-4H-cyclopenta[c]thiophen-4-yl)acetic acid
CID 83906666
2-(2-benzhydrylcyclopent-2-en-1-yl)acetic acid
CID 86102600
2-[(5R)-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl]acetic acid
CID 93493359

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).