acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

C12H20O3 — CID 71446850

IUPACacetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
SMILESCC(=O)O.CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C10H16O.C2H4O2/c1-6-4-9(11)8-5-7(6)10(8,2)3;1-2(3)4/h4,7-9,11H,5H2,1-3H3;1H3,(H,3,4)/t7-,8+,9-;/m1./s1
InChIKeyWJWPATSINQSLLG-RVKMJUHISA-N
MW212.29 g/mol
LogP2.06
Rot. Bonds

About acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol (PubChem CID 71446850) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol.

Molecular Properties

Compound Nameacetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
PubChem CID71446850
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameacetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
SMILESCC(=O)O.CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C10H16O.C2H4O2/c1-6-4-9(11)8-5-7(6)10(8,2)3;1-2(3)4/h4,7-9,11H,5H2,1-3H3;1H3,(H,3,4)/t7-,8+,9-;/m1./s1
InChIKeyWJWPATSINQSLLG-RVKMJUHISA-N
XLogP2.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
The IUPAC name of acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol (CID 71446850) is acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol.
What is the SMILES notation for acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
The canonical SMILES for acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol is CC(=O)O.CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
The InChIKey is WJWPATSINQSLLG-RVKMJUHISA-N. The full InChI is InChI=1S/C10H16O.C2H4O2/c1-6-4-9(11)8-5-7(6)10(8,2)3;1-2(3)4/h4,7-9,11H,5H2,1-3H3;1H3,(H,3,4)/t7-,8+,9-;/m1./s1.
What are the key properties of acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol has a molecular weight of 212.29 g/mol, XLogP of 2.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol is sourced from PubChem (CID 71446850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).