(4S)-3,5-dimethoxy-1,4-dimethylcyclohexene

C10H18O2 — CID 163487182

IUPAC(4S)-3,5-dimethoxy-1,4-dimethylcyclohexene
SMILESCOC1C=C(C)CC(OC)[C@@H]1C
InChIInChI=1S/C10H18O2/c1-7-5-9(11-3)8(2)10(6-7)12-4/h5,8-10H,6H2,1-4H3/t8-,9?,10?/m1/s1
InChIKeyCJNYMQYRLBYVTH-XNWIYYODSA-N
MW170.25 g/mol
LogP2.00
Rot. Bonds2

About (4S)-3,5-dimethoxy-1,4-dimethylcyclohexene

(4S)-3,5-dimethoxy-1,4-dimethylcyclohexene (PubChem CID 163487182) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (4S)-3,5-dimethoxy-1,4-dimethylcyclohexene.

Molecular Properties

Compound Name(4S)-3,5-dimethoxy-1,4-dimethylcyclohexene
PubChem CID163487182
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(4S)-3,5-dimethoxy-1,4-dimethylcyclohexene
SMILESCOC1C=C(C)CC(OC)[C@@H]1C
InChIInChI=1S/C10H18O2/c1-7-5-9(11-3)8(2)10(6-7)12-4/h5,8-10H,6H2,1-4H3/t8-,9?,10?/m1/s1
InChIKeyCJNYMQYRLBYVTH-XNWIYYODSA-N
XLogP2.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Rose oxide
CID 27866
Rose oxide, cis-(-)-
CID 1712087
Rose oxide, cis-(+)-
CID 6432154
Rose oxide, trans-(-)-
CID 7093102
2H-Pyran, 5,6-dihydro-4-methyl-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-
CID 24990785
Methyl piperitol
CID 12284330
trans-Carvyl formate
CID 6429196
3,6-dihydro-4-methyl-2-(2-methylpropyl)-2H-pyran
CID 108400
Rose oxide, trans-(+)-
CID 1712086
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, formate
CID 121797
cis-3-Ethoxy-p-menth-1-ene
CID 85842332
(7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene
CID 24848739

Frequently Asked Questions

What is the IUPAC name of (4S)-3,5-dimethoxy-1,4-dimethylcyclohexene?
The IUPAC name of (4S)-3,5-dimethoxy-1,4-dimethylcyclohexene (CID 163487182) is (4S)-3,5-dimethoxy-1,4-dimethylcyclohexene.
What is the SMILES notation for (4S)-3,5-dimethoxy-1,4-dimethylcyclohexene?
The canonical SMILES for (4S)-3,5-dimethoxy-1,4-dimethylcyclohexene is COC1C=C(C)CC(OC)[C@@H]1C.
What is the InChIKey of (4S)-3,5-dimethoxy-1,4-dimethylcyclohexene?
The InChIKey is CJNYMQYRLBYVTH-XNWIYYODSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-5-9(11-3)8(2)10(6-7)12-4/h5,8-10H,6H2,1-4H3/t8-,9?,10?/m1/s1.
What are the key properties of (4S)-3,5-dimethoxy-1,4-dimethylcyclohexene?
(4S)-3,5-dimethoxy-1,4-dimethylcyclohexene has a molecular weight of 170.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,5-dimethoxy-1,4-dimethylcyclohexene is sourced from PubChem (CID 163487182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).