(6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione

C14H22O4 — CID 70680587

IUPAC(6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione
SMILESCOC1=C(OC)C(=O)[C@H](CCC(C)C)C(C)C1=O
InChIInChI=1S/C14H22O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h8-10H,6-7H2,1-5H3/t9?,10-/m1/s1
InChIKeyGTBFTJOLTOIEQL-QVDQXJPCSA-N
MW254.33 g/mol
LogP2.33
Rot. Bonds5

About (6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione

(6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione (PubChem CID 70680587) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name(6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione
PubChem CID70680587
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione
SMILESCOC1=C(OC)C(=O)[C@H](CCC(C)C)C(C)C1=O
InChIInChI=1S/C14H22O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h8-10H,6-7H2,1-5H3/t9?,10-/m1/s1
InChIKeyGTBFTJOLTOIEQL-QVDQXJPCSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione?
The IUPAC name of (6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione (CID 70680587) is (6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione.
What is the SMILES notation for (6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione?
The canonical SMILES for (6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione is COC1=C(OC)C(=O)[C@H](CCC(C)C)C(C)C1=O.
What is the InChIKey of (6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione?
The InChIKey is GTBFTJOLTOIEQL-QVDQXJPCSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h8-10H,6-7H2,1-5H3/t9?,10-/m1/s1.
What are the key properties of (6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione?
(6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione has a molecular weight of 254.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 70680587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).