(6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene

C12H22O3 — CID 139310320

IUPAC(6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene
SMILESCCOCC1CC(C)C=C(OC)[C@H]1OC
InChIInChI=1S/C12H22O3/c1-5-15-8-10-6-9(2)7-11(13-3)12(10)14-4/h7,9-10,12H,5-6,8H2,1-4H3/t9?,10?,12-/m0/s1
InChIKeyNTNBIOGWKZFMIA-CBINBANVSA-N
MW214.30 g/mol
LogP2.22
Rot. Bonds5

About (6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene

(6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene (PubChem CID 139310320) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene.

Molecular Properties

Compound Name(6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene
PubChem CID139310320
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene
SMILESCCOCC1CC(C)C=C(OC)[C@H]1OC
InChIInChI=1S/C12H22O3/c1-5-15-8-10-6-9(2)7-11(13-3)12(10)14-4/h7,9-10,12H,5-6,8H2,1-4H3/t9?,10?,12-/m0/s1
InChIKeyNTNBIOGWKZFMIA-CBINBANVSA-N
XLogP2.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene?
The IUPAC name of (6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene (CID 139310320) is (6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene.
What is the SMILES notation for (6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene?
The canonical SMILES for (6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene is CCOCC1CC(C)C=C(OC)[C@H]1OC.
What is the InChIKey of (6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene?
The InChIKey is NTNBIOGWKZFMIA-CBINBANVSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-15-8-10-6-9(2)7-11(13-3)12(10)14-4/h7,9-10,12H,5-6,8H2,1-4H3/t9?,10?,12-/m0/s1.
What are the key properties of (6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene?
(6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene has a molecular weight of 214.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene is sourced from PubChem (CID 139310320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).