(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol

C10H18O2 — CID 854499

IUPAC(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
SMILESCC1=CC[C@H](C(C)(C)O)C[C@H]1O
InChIInChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyOMDMTHRBGUBUCO-DTWKUNHWSA-N
MW170.25 g/mol
LogP1.47
Rot. Bonds1

About (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol

(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol (PubChem CID 854499) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
PubChem CID854499
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
SMILESCC1=CC[C@H](C(C)(C)O)C[C@H]1O
InChIInChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyOMDMTHRBGUBUCO-DTWKUNHWSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.47
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)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol?
The IUPAC name of (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol (CID 854499) is (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol.
What is the SMILES notation for (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol?
The canonical SMILES for (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol is CC1=CC[C@H](C(C)(C)O)C[C@H]1O.
What is the InChIKey of (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol?
The InChIKey is OMDMTHRBGUBUCO-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol?
(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol has a molecular weight of 170.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 854499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).