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

C9H18O2 — CID 130918219

IUPAC(1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol
SMILESCC(C)[C@@H]1CC[C@@H](O)C[C@H]1O
InChIInChI=1S/C9H18O2/c1-6(2)8-4-3-7(10)5-9(8)11/h6-11H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyQEWQLJABSYYKTI-HRDYMLBCSA-N
MW158.24 g/mol
LogP1.16
Rot. Bonds1

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

(1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol (PubChem CID 130918219) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol
PubChem CID130918219
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol
SMILESCC(C)[C@@H]1CC[C@@H](O)C[C@H]1O
InChIInChI=1S/C9H18O2/c1-6(2)8-4-3-7(10)5-9(8)11/h6-11H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyQEWQLJABSYYKTI-HRDYMLBCSA-N
XLogP1.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2R)-2-propan-2-ylcyclobutan-1-ol
CID 153486186
(1S,3S,4R)-3-methyl-4-propan-2-ylcyclohexan-1-ol
CID 176720342
CID 66630118
CID 66630118
hypochlorous acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174568794
trans-(1R,5R)-5-amino-2-propan-2-ylcyclohexan-1-ol
CID 130207945
(1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol
CID 157009791
3-[cyclopropyl(methyl)amino]-4-propan-2-ylcyclohexan-1-ol
CID 165490941
3-(azocan-1-yl)-4-propan-2-ylcyclohexan-1-ol
CID 165496153
4-propan-2-yl-3-(triazol-1-yl)cyclohexan-1-ol
CID 165496554
trans-(1S,4S)-4-methylcyclohexane-1,3-diol
CID 142273228
(1S)-2-methyl-5-propan-2-ylcyclohexane-1,4-diol
CID 91437445
(1S,2S,4R,5S)-4,5-difluoro-2-propan-2-ylcyclohexan-1-ol
CID 177300411

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol?
The IUPAC name of (1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol (CID 130918219) is (1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol.
What is the SMILES notation for (1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol?
The canonical SMILES for (1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol is CC(C)[C@@H]1CC[C@@H](O)C[C@H]1O.
What is the InChIKey of (1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol?
The InChIKey is QEWQLJABSYYKTI-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H18O2/c1-6(2)8-4-3-7(10)5-9(8)11/h6-11H,3-5H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of (1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol?
(1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol is sourced from PubChem (CID 130918219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).