(1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol

C10H20O2 — CID 130992035

IUPAC(1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol
SMILESCC(C)[C@]1(O)CC[C@H](C)[C@H](O)C1
InChIInChI=1S/C10H20O2/c1-7(2)10(12)5-4-8(3)9(11)6-10/h7-9,11-12H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyPEFMIOBQXUUMNG-AEJSXWLSSA-N
MW172.27 g/mol
LogP1.55
Rot. Bonds1

About (1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol

(1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol (PubChem CID 130992035) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol
PubChem CID130992035
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol
SMILESCC(C)[C@]1(O)CC[C@H](C)[C@H](O)C1
InChIInChI=1S/C10H20O2/c1-7(2)10(12)5-4-8(3)9(11)6-10/h7-9,11-12H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyPEFMIOBQXUUMNG-AEJSXWLSSA-N
XLogP1.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3R)-3-methyl-1-propan-2-ylcyclohexan-1-ol
CID 118858373
2-methyl-4-propan-2-ylpiperidin-4-ol
CID 83815565
cis-(1R,4R)-4-methyl-3-[(2-methylphenyl)methoxy]-1-propan-2-ylcyclohexan-1-ol
CID 134599366
2-(1-hydroxy-3,4-dimethylcyclohexyl)propanenitrile
CID 79131410
(1S,2R,5R)-5-ethyl-2,5-dimethylcyclohexan-1-ol
CID 130762477
5-amino-5-(hydroxymethyl)-2-methylcyclohexan-1-ol
CID 165490955
(1S,6S)-6-methyl-3-propan-2-ylbicyclo[4.1.0]heptan-3-ol
CID 67160199
3-propan-2-ylbicyclo[3.2.1]octan-3-ol
CID 140568777
(5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one
CID 163108945
cis-(1S,2R)-2-methylcyclopentan-1-ol
CID 642631
(1R,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane
CID 11983968
trans-(1R,4S)-1,3-dimethylcyclohexane-1,4-diol
CID 102278367

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol?
The IUPAC name of (1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol (CID 130992035) is (1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol.
What is the SMILES notation for (1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol?
The canonical SMILES for (1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol is CC(C)[C@]1(O)CC[C@H](C)[C@H](O)C1.
What is the InChIKey of (1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol?
The InChIKey is PEFMIOBQXUUMNG-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(2)10(12)5-4-8(3)9(11)6-10/h7-9,11-12H,4-6H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of (1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol?
(1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol has a molecular weight of 172.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-4-methyl-1-propan-2-ylcyclohexane-1,3-diol is sourced from PubChem (CID 130992035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).