2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid

C11H14O2 — CID 68617452

IUPAC2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
SMILESCCC1=CC[C@@H]2CC(=CC(=O)O)[C@@H]12
InChIInChI=1S/C11H14O2/c1-2-7-3-4-8-5-9(11(7)8)6-10(12)13/h3,6,8,11H,2,4-5H2,1H3,(H,12,13)/t8-,11+/m1/s1
InChIKeyXIBYRCYQLMPWIP-KCJUWKMLSA-N
MW178.23 g/mol
LogP2.37
Rot. Bonds2

About 2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid

2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid (PubChem CID 68617452) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
PubChem CID68617452
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
SMILESCCC1=CC[C@@H]2CC(=CC(=O)O)[C@@H]12
InChIInChI=1S/C11H14O2/c1-2-7-3-4-8-5-9(11(7)8)6-10(12)13/h3,6,8,11H,2,4-5H2,1H3,(H,12,13)/t8-,11+/m1/s1
InChIKeyXIBYRCYQLMPWIP-KCJUWKMLSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
The IUPAC name of 2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid (CID 68617452) is 2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid.
What is the SMILES notation for 2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
The canonical SMILES for 2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid is CCC1=CC[C@@H]2CC(=CC(=O)O)[C@@H]12.
What is the InChIKey of 2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
The InChIKey is XIBYRCYQLMPWIP-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-7-3-4-8-5-9(11(7)8)6-10(12)13/h3,6,8,11H,2,4-5H2,1H3,(H,12,13)/t8-,11+/m1/s1.
What are the key properties of 2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid has a molecular weight of 178.23 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid is sourced from PubChem (CID 68617452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).