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

C10H12O2 — CID 68616017

IUPAC2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
SMILESCC1=CC[C@@H]2CC(=CC(=O)O)[C@@H]12
InChIInChI=1S/C10H12O2/c1-6-2-3-7-4-8(10(6)7)5-9(11)12/h2,5,7,10H,3-4H2,1H3,(H,11,12)/t7-,10+/m1/s1
InChIKeyJWJBTLVSDCPPEY-XCBNKYQSSA-N
MW164.20 g/mol
LogP1.98
Rot. Bonds1

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

2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid (PubChem CID 68616017) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
PubChem CID68616017
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
SMILESCC1=CC[C@@H]2CC(=CC(=O)O)[C@@H]12
InChIInChI=1S/C10H12O2/c1-6-2-3-7-4-8(10(6)7)5-9(11)12/h2,5,7,10H,3-4H2,1H3,(H,11,12)/t7-,10+/m1/s1
InChIKeyJWJBTLVSDCPPEY-XCBNKYQSSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.98
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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Related Compounds

2-[(1R,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
CID 68617452
2-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
CID 68617991
(2E)-2-(6-bicyclo[3.2.0]heptanylidene)acetic acid
CID 102551208
(2Z)-2-[(1R,5S)-3-ethenyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
CID 68670852
acetic acid;(1S,5R,6R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
CID 71366452
acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
CID 53446902
(1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 71367079
(2Z)-2-[(1S,5R)-5-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid
CID 68617287
[1-[(1S,5R)-4-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]-2-methylpropan-2-yl] acetate
CID 172693027
2-(3-bicyclo[3.2.0]heptanylidene)acetic acid
CID 77313618
(2Z)-2-(3,5-dimethylcyclohex-2-en-1-ylidene)acetic acid
CID 13405193
2-cycloprop-2-en-1-ylideneacetic acid
CID 131854742

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
The IUPAC name of 2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid (CID 68616017) is 2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid.
What is the SMILES notation for 2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
The canonical SMILES for 2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid is CC1=CC[C@@H]2CC(=CC(=O)O)[C@@H]12.
What is the InChIKey of 2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
The InChIKey is JWJBTLVSDCPPEY-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H12O2/c1-6-2-3-7-4-8(10(6)7)5-9(11)12/h2,5,7,10H,3-4H2,1H3,(H,11,12)/t7-,10+/m1/s1.
What are the key properties of 2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid?
2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid has a molecular weight of 164.20 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-4-methyl-6-bicyclo[3.2.0]hept-3-enylidene]acetic acid is sourced from PubChem (CID 68616017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).