acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol

C12H20O3 — CID 53446902

IUPACacetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
SMILESCC(=O)O.CC1=CCC2C(O)C1C2(C)C
InChIInChI=1S/C10H16O.C2H4O2/c1-6-4-5-7-9(11)8(6)10(7,2)3;1-2(3)4/h4,7-9,11H,5H2,1-3H3;1H3,(H,3,4)
InChIKeyVLHQXRFUXGPYFD-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.06
Rot. Bonds

About acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol

acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol (PubChem CID 53446902) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol.

Molecular Properties

Compound Nameacetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
PubChem CID53446902
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameacetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
SMILESCC(=O)O.CC1=CCC2C(O)C1C2(C)C
InChIInChI=1S/C10H16O.C2H4O2/c1-6-4-5-7-9(11)8(6)10(7,2)3;1-2(3)4/h4,7-9,11H,5H2,1-3H3;1H3,(H,3,4)
InChIKeyVLHQXRFUXGPYFD-UHFFFAOYSA-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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Related Compounds

acetic acid;(1S,5R,6R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
CID 71366452
(1R,5R,7R)-7-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
CID 162919839
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate
CID 162843176
[(1S,5R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
CID 23305113
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate
CID 102425911
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10903709
[(1R,5S,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10860548
3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 57323826
1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone
CID 130038054
(1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 71367079
6,8-dimethyltricyclo[4.4.0.02,7]dec-8-en-3-one
CID 130038331
2,6,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 130145587

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol?
The IUPAC name of acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol (CID 53446902) is acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol.
What is the SMILES notation for acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol?
The canonical SMILES for acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol is CC(=O)O.CC1=CCC2C(O)C1C2(C)C.
What is the InChIKey of acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol?
The InChIKey is VLHQXRFUXGPYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C2H4O2/c1-6-4-5-7-9(11)8(6)10(7,2)3;1-2(3)4/h4,7-9,11H,5H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol?
acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-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;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol is sourced from PubChem (CID 53446902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).