trans-(1S,4S)-4-methylcyclohexane-1,3-diol

C7H14O2 — CID 142273228

IUPACtrans-(1S,4S)-4-methylcyclohexane-1,3-diol
SMILESC[C@H]1CC[C@H](O)CC1O
InChIInChI=1S/C7H14O2/c1-5-2-3-6(8)4-7(5)9/h5-9H,2-4H2,1H3/t5-,6-,7?/m0/s1
InChIKeyHHQLOVPQADAUDW-WABBHOIFSA-N
MW130.19 g/mol
LogP0.53
Rot. Bonds

About trans-(1S,4S)-4-methylcyclohexane-1,3-diol

trans-(1S,4S)-4-methylcyclohexane-1,3-diol (PubChem CID 142273228) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is trans-(1S,4S)-4-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1S,4S)-4-methylcyclohexane-1,3-diol
PubChem CID142273228
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Nametrans-(1S,4S)-4-methylcyclohexane-1,3-diol
SMILESC[C@H]1CC[C@H](O)CC1O
InChIInChI=1S/C7H14O2/c1-5-2-3-6(8)4-7(5)9/h5-9H,2-4H2,1H3/t5-,6-,7?/m0/s1
InChIKeyHHQLOVPQADAUDW-WABBHOIFSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,5S)-2,5-dimethylcyclohexan-1-ol
CID 12794034
(1R,3R,4S)-3,4-dimethylcyclohexan-1-ol
CID 6994302
5-(4-hydroxy-2-methylcyclohexyl)-2-methylcyclohexan-1-ol
CID 139824932
potassium 2,5-dimethylcyclohexan-1-ol
CID 18764424
lithium 2,5-dimethylcyclohexan-1-ol
CID 18764144
2,5-dimethylcyclohexan-1-ol;propane
CID 142087287
(1S,2S,5S)-5-amino-2-methylcyclohexan-1-ol;(1R,2R,5R)-5-amino-2-methylcyclohexan-1-ol;methane
CID 159718639
(5R)-2-methyl-5-(methylamino)cyclohexan-1-ol
CID 176717328
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
3-hydroxy-4-methylcyclohexane-1-carboxylic acid
CID 13413129
cis-(1S,5R)-2-methyl-5-propan-2-ylcyclohexan-1-ol
CID 168820123
(1R,2R,5R)-5-tert-butyl-2-methylcyclohexan-1-ol
CID 118263170

Frequently Asked Questions

What is the IUPAC name of trans-(1S,4S)-4-methylcyclohexane-1,3-diol?
The IUPAC name of trans-(1S,4S)-4-methylcyclohexane-1,3-diol (CID 142273228) is trans-(1S,4S)-4-methylcyclohexane-1,3-diol.
What is the SMILES notation for trans-(1S,4S)-4-methylcyclohexane-1,3-diol?
The canonical SMILES for trans-(1S,4S)-4-methylcyclohexane-1,3-diol is C[C@H]1CC[C@H](O)CC1O.
What is the InChIKey of trans-(1S,4S)-4-methylcyclohexane-1,3-diol?
The InChIKey is HHQLOVPQADAUDW-WABBHOIFSA-N. The full InChI is InChI=1S/C7H14O2/c1-5-2-3-6(8)4-7(5)9/h5-9H,2-4H2,1H3/t5-,6-,7?/m0/s1.
What are the key properties of trans-(1S,4S)-4-methylcyclohexane-1,3-diol?
trans-(1S,4S)-4-methylcyclohexane-1,3-diol has a molecular weight of 130.19 g/mol, XLogP of 0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4S)-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 142273228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).