3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid

C14H20O2 — CID 67197327

IUPAC3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid
SMILESCC1C(=C(C(=O)O)C(C)(C)C)[C@@H]2C=CC[C@H]12
InChIInChI=1S/C14H20O2/c1-8-9-6-5-7-10(9)11(8)12(13(15)16)14(2,3)4/h5,7-10H,6H2,1-4H3,(H,15,16)/t8?,9-,10-/m1/s1
InChIKeyOXWBPPFKAHGOAS-VXRWAFEHSA-N
MW220.31 g/mol
LogP3.26
Rot. Bonds1

About 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid

3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid (PubChem CID 67197327) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid
PubChem CID67197327
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid
SMILESCC1C(=C(C(=O)O)C(C)(C)C)[C@@H]2C=CC[C@H]12
InChIInChI=1S/C14H20O2/c1-8-9-6-5-7-10(9)11(8)12(13(15)16)14(2,3)4/h5,7-10H,6H2,1-4H3,(H,15,16)/t8?,9-,10-/m1/s1
InChIKeyOXWBPPFKAHGOAS-VXRWAFEHSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.26
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 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid (CID 67197327) is 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid is CC1C(=C(C(=O)O)C(C)(C)C)[C@@H]2C=CC[C@H]12.
What is the InChIKey of 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid?
The InChIKey is OXWBPPFKAHGOAS-VXRWAFEHSA-N. The full InChI is InChI=1S/C14H20O2/c1-8-9-6-5-7-10(9)11(8)12(13(15)16)14(2,3)4/h5,7-10H,6H2,1-4H3,(H,15,16)/t8?,9-,10-/m1/s1.
What are the key properties of 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid?
3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-bicyclo[3.2.0]hept-3-enylidene]butanoic acid is sourced from PubChem (CID 67197327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).