3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid

C12H18O2 — CID 130925830

IUPAC3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid
SMILESCC1(C)[C@H]2CC=C(CCC(=O)O)[C@@H]1C2
InChIInChI=1S/C12H18O2/c1-12(2)9-5-3-8(10(12)7-9)4-6-11(13)14/h3,9-10H,4-7H2,1-2H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyZRIXAMCWMZLJIL-UWVGGRQHSA-N
MW194.27 g/mol
LogP2.84
Rot. Bonds3

About 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid

3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid (PubChem CID 130925830) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid
PubChem CID130925830
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid
SMILESCC1(C)[C@H]2CC=C(CCC(=O)O)[C@@H]1C2
InChIInChI=1S/C12H18O2/c1-12(2)9-5-3-8(10(12)7-9)4-6-11(13)14/h3,9-10H,4-7H2,1-2H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyZRIXAMCWMZLJIL-UWVGGRQHSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid?
The IUPAC name of 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid (CID 130925830) is 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid.
What is the SMILES notation for 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid?
The canonical SMILES for 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid is CC1(C)[C@H]2CC=C(CCC(=O)O)[C@@H]1C2.
What is the InChIKey of 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid?
The InChIKey is ZRIXAMCWMZLJIL-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2)9-5-3-8(10(12)7-9)4-6-11(13)14/h3,9-10H,4-7H2,1-2H3,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid?
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid has a molecular weight of 194.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid is sourced from PubChem (CID 130925830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).