(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane

C13H26O — CID 176736545

IUPAC(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
SMILESCC(C)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H26O/c1-9(2)12-7-6-11(5)8-13(12)14-10(3)4/h9-13H,6-8H2,1-5H3/t11-,12-,13+/m0/s1
InChIKeyPZRIHRHJEDOADM-RWMBFGLXSA-N
MW198.35 g/mol
LogP3.87
Rot. Bonds3

About (1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane

(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane (PubChem CID 176736545) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is (1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane.

Molecular Properties

Compound Name(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
PubChem CID176736545
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
SMILESCC(C)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H26O/c1-9(2)12-7-6-11(5)8-13(12)14-10(3)4/h9-13H,6-8H2,1-5H3/t11-,12-,13+/m0/s1
InChIKeyPZRIHRHJEDOADM-RWMBFGLXSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(1R,2S,4S)-4-methyl-2-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxydisulfanyl]oxy-1-propan-2-ylcyclohexane
CID 70687940
methyl-tris[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]silane
CID 101270451
trimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxysilane
CID 11138915
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
trans-(2R,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylcyclohexane
CID 137488514
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyboronic acid
CID 99738331
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
(5-methyl-2-propan-2-ylcyclohexyl)oxy-di(propan-2-yl)phosphane
CID 584302
dichloro-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyalumane
CID 16695980
(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinite
CID 101185774

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane?
The IUPAC name of (1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane (CID 176736545) is (1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane.
What is the SMILES notation for (1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane?
The canonical SMILES for (1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane is CC(C)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane?
The InChIKey is PZRIHRHJEDOADM-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H26O/c1-9(2)12-7-6-11(5)8-13(12)14-10(3)4/h9-13H,6-8H2,1-5H3/t11-,12-,13+/m0/s1.
What are the key properties of (1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane?
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane has a molecular weight of 198.35 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane is sourced from PubChem (CID 176736545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).