5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol

C10H18O3 — CID 130152102

IUPAC5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol
SMILESCC(C)(O)C1C=CC(C)(O)C(O)C1
InChIInChI=1S/C10H18O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h4-5,7-8,11-13H,6H2,1-3H3
InChIKeyOOJRSSYEQZCXGT-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.45
Rot. Bonds1

About 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol

5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol (PubChem CID 130152102) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol
PubChem CID130152102
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol
SMILESCC(C)(O)C1C=CC(C)(O)C(O)C1
InChIInChI=1S/C10H18O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h4-5,7-8,11-13H,6H2,1-3H3
InChIKeyOOJRSSYEQZCXGT-UHFFFAOYSA-N
XLogP0.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol
CID 72978795
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
CID 164781620
(1R,2S,4R,6S)-1,2,7,7-tetramethylbicyclo[2.2.1]heptane-2,6-diol
CID 124526848
(6R)-6-tert-butyl-3,3-dimethylcyclohexene
CID 59592096
(6S)-6-[(1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
CID 14287397
6-[(4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
CID 177485044
(6S)-6-[(1R,4R,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
CID 14287399
6-[(1R,4S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
CID 154790885
5-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 163044596
(6S)-6-[(1R,4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
CID 14287400
(1S,2S,5S)-2-methylbicyclo[3.2.1]oct-3-en-2-ol
CID 124525372
(1S,2S,4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,5,6,7-tetrahydro-1H-naphthalen-2-ol
CID 10728527

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol?
The IUPAC name of 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol (CID 130152102) is 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol?
The canonical SMILES for 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol is CC(C)(O)C1C=CC(C)(O)C(O)C1.
What is the InChIKey of 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol?
The InChIKey is OOJRSSYEQZCXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h4-5,7-8,11-13H,6H2,1-3H3.
What are the key properties of 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol?
5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol has a molecular weight of 186.25 g/mol, XLogP of 0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 130152102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).