2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol

C12H20O — CID 59918329

IUPAC2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol
SMILESC=C1[C@@H](CCO)CC2C[C@H]1C2(C)C
InChIInChI=1S/C12H20O/c1-8-9(4-5-13)6-10-7-11(8)12(10,2)3/h9-11,13H,1,4-7H2,2-3H3/t9-,10?,11+/m0/s1
InChIKeyWKGMTCZPVZDYLH-KHUXNXPUSA-N
MW180.29 g/mol
LogP2.61
Rot. Bonds2

About 2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol

2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol (PubChem CID 59918329) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol.

Molecular Properties

Compound Name2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol
PubChem CID59918329
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol
SMILESC=C1[C@@H](CCO)CC2C[C@H]1C2(C)C
InChIInChI=1S/C12H20O/c1-8-9(4-5-13)6-10-7-11(8)12(10,2)3/h9-11,13H,1,4-7H2,2-3H3/t9-,10?,11+/m0/s1
InChIKeyWKGMTCZPVZDYLH-KHUXNXPUSA-N
XLogP2.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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'}

Analyze 2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol with MolForge

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Related Compounds

(1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
CID 90954525
(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl)methylcarbamic acid
CID 18782852
2-[(1S,5R)-2-methylidene-5-(2-methyloxiran-2-yl)cyclohexyl]ethanol
CID 130991407
2-[(5R)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 89342976
(1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one
CID 14396080
(1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142037273
2-[(1R,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]ethanol
CID 10725629
2-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanol
CID 102267718
2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686
CID 134861256
CID 134861256
tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium
CID 177408471
2-[(1S,2S,3S,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 15450538

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol?
The IUPAC name of 2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol (CID 59918329) is 2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol.
What is the SMILES notation for 2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol?
The canonical SMILES for 2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol is C=C1[C@@H](CCO)CC2C[C@H]1C2(C)C.
What is the InChIKey of 2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol?
The InChIKey is WKGMTCZPVZDYLH-KHUXNXPUSA-N. The full InChI is InChI=1S/C12H20O/c1-8-9(4-5-13)6-10-7-11(8)12(10,2)3/h9-11,13H,1,4-7H2,2-3H3/t9-,10?,11+/m0/s1.
What are the key properties of 2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol?
2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol has a molecular weight of 180.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]ethanol is sourced from PubChem (CID 59918329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).