(1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol

C12H20O — CID 639009

IUPAC(1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol
SMILESCC1=C[C@H]2[C@@H](C[C@H]1[C@@H](C)O)C2(C)C
InChIInChI=1S/C12H20O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,8-11,13H,6H2,1-4H3/t8-,9-,10+,11-/m1/s1
InChIKeyBOLINPLOSJXBAC-CHWFTXMASA-N
MW180.29 g/mol
LogP2.61
Rot. Bonds1

About (1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol

(1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol (PubChem CID 639009) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol
PubChem CID639009
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol
SMILESCC1=C[C@H]2[C@@H](C[C@H]1[C@@H](C)O)C2(C)C
InChIInChI=1S/C12H20O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,8-11,13H,6H2,1-4H3/t8-,9-,10+,11-/m1/s1
InChIKeyBOLINPLOSJXBAC-CHWFTXMASA-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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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol?
The IUPAC name of (1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol (CID 639009) is (1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol.
What is the SMILES notation for (1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol?
The canonical SMILES for (1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol is CC1=C[C@H]2[C@@H](C[C@H]1[C@@H](C)O)C2(C)C.
What is the InChIKey of (1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol?
The InChIKey is BOLINPLOSJXBAC-CHWFTXMASA-N. The full InChI is InChI=1S/C12H20O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,8-11,13H,6H2,1-4H3/t8-,9-,10+,11-/m1/s1.
What are the key properties of (1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol?
(1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol 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 (1R)-1-[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanol is sourced from PubChem (CID 639009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).