[(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol

C12H20O — CID 130668671

IUPAC[(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol
SMILESCC1=C(CO)[C@@H](C)C2CC1C2(C)C
InChIInChI=1S/C12H20O/c1-7-9(6-13)8(2)11-5-10(7)12(11,3)4/h7,10-11,13H,5-6H2,1-4H3/t7-,10?,11?/m1/s1
InChIKeyMCRGLTZVVGWEEB-CAZGOSDBSA-N
MW180.29 g/mol
LogP2.61
Rot. Bonds1

About [(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol

[(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol (PubChem CID 130668671) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is [(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol.

Molecular Properties

Compound Name[(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol
PubChem CID130668671
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name[(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol
SMILESCC1=C(CO)[C@@H](C)C2CC1C2(C)C
InChIInChI=1S/C12H20O/c1-7-9(6-13)8(2)11-5-10(7)12(11,3)4/h7,10-11,13H,5-6H2,1-4H3/t7-,10?,11?/m1/s1
InChIKeyMCRGLTZVVGWEEB-CAZGOSDBSA-N
XLogP2.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
CID 14829019
[3-(hydroxyamino)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]methyl-dimethylazanium
CID 4603885
(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one
CID 130898720
1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone
CID 130038054
2-[(2,4-dimethylphenyl)methylidene]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 70206726
(7,7-dimethyl-3-bicyclo[4.1.0]heptanyl)methanol
CID 13468573
N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]hydroxylamine
CID 6708629
3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 130038022
[(1S,2R,3R,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 58892133
2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
(2R)-2,7,7-trimethyl-4-methylidenebicyclo[4.1.1]octan-3-one
CID 130614756

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol?
The IUPAC name of [(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol (CID 130668671) is [(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol.
What is the SMILES notation for [(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol?
The canonical SMILES for [(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol is CC1=C(CO)[C@@H](C)C2CC1C2(C)C.
What is the InChIKey of [(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol?
The InChIKey is MCRGLTZVVGWEEB-CAZGOSDBSA-N. The full InChI is InChI=1S/C12H20O/c1-7-9(6-13)8(2)11-5-10(7)12(11,3)4/h7,10-11,13H,5-6H2,1-4H3/t7-,10?,11?/m1/s1.
What are the key properties of [(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol?
[(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol has a molecular weight of 180.29 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,4,6,6-tetramethyl-3-bicyclo[3.1.1]hept-2-enyl]methanol is sourced from PubChem (CID 130668671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).