[(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol

C12H22O2 — CID 660718

IUPAC[(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol
SMILESCC(C)(C)C1=C[C@@H](CO)C[C@@H](CO)C1
InChIInChI=1S/C12H22O2/c1-12(2,3)11-5-9(7-13)4-10(6-11)8-14/h5,9-10,13-14H,4,6-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyLFYJRTPWFKOCTC-VHSXEESVSA-N
MW198.31 g/mol
LogP1.97
Rot. Bonds2

About [(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol

[(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol (PubChem CID 660718) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol
PubChem CID660718
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol
SMILESCC(C)(C)C1=C[C@@H](CO)C[C@@H](CO)C1
InChIInChI=1S/C12H22O2/c1-12(2,3)11-5-9(7-13)4-10(6-11)8-14/h5,9-10,13-14H,4,6-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyLFYJRTPWFKOCTC-VHSXEESVSA-N
XLogP1.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.97
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 [(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol?
The IUPAC name of [(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol (CID 660718) is [(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol.
What is the SMILES notation for [(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol?
The canonical SMILES for [(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol is CC(C)(C)C1=C[C@@H](CO)C[C@@H](CO)C1.
What is the InChIKey of [(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol?
The InChIKey is LFYJRTPWFKOCTC-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22O2/c1-12(2,3)11-5-9(7-13)4-10(6-11)8-14/h5,9-10,13-14H,4,6-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of [(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol?
[(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol has a molecular weight of 198.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-tert-butyl-5-(hydroxymethyl)cyclohex-3-en-1-yl]methanol is sourced from PubChem (CID 660718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).