2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid

C12H18O2 — CID 12037803

IUPAC2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid
SMILESC=C1C(C)(C)[C@@H]2CC[C@@]1(CC(=O)O)C2
InChIInChI=1S/C12H18O2/c1-8-11(2,3)9-4-5-12(8,6-9)7-10(13)14/h9H,1,4-7H2,2-3H3,(H,13,14)/t9-,12+/m1/s1
InChIKeyPMFXFYGIQARXAX-SKDRFNHKSA-N
MW194.27 g/mol
LogP2.84
Rot. Bonds2

About 2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid

2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid (PubChem CID 12037803) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid
PubChem CID12037803
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid
SMILESC=C1C(C)(C)[C@@H]2CC[C@@]1(CC(=O)O)C2
InChIInChI=1S/C12H18O2/c1-8-11(2,3)9-4-5-12(8,6-9)7-10(13)14/h9H,1,4-7H2,2-3H3,(H,13,14)/t9-,12+/m1/s1
InChIKeyPMFXFYGIQARXAX-SKDRFNHKSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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 2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid?
The IUPAC name of 2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid (CID 12037803) is 2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid.
What is the SMILES notation for 2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid?
The canonical SMILES for 2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid is C=C1C(C)(C)[C@@H]2CC[C@@]1(CC(=O)O)C2.
What is the InChIKey of 2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid?
The InChIKey is PMFXFYGIQARXAX-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-11(2,3)9-4-5-12(8,6-9)7-10(13)14/h9H,1,4-7H2,2-3H3,(H,13,14)/t9-,12+/m1/s1.
What are the key properties of 2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid?
2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid has a molecular weight of 194.27 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]acetic acid is sourced from PubChem (CID 12037803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).