methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate

C14H22O4 — CID 10491165

IUPACmethyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C1(C)OCCO1
InChIInChI=1S/C14H22O4/c1-9-7-11(13(15)16-4)12(8-10(9)2)14(3)17-5-6-18-14/h11-12H,5-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyXWBZVGQESRGPMM-VXGBXAGGSA-N
MW254.33 g/mol
LogP2.29
Rot. Bonds2

About methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate

methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 10491165) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate
PubChem CID10491165
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C1(C)OCCO1
InChIInChI=1S/C14H22O4/c1-9-7-11(13(15)16-4)12(8-10(9)2)14(3)17-5-6-18-14/h11-12H,5-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyXWBZVGQESRGPMM-VXGBXAGGSA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 12061109
methyl spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8-hexahydro-1H-naphthalene]-1'-carboxylate
CID 359538
4-Cyclohexene-1,2-dicarboxylic acid, 4,5-dimethyl-, diethyl ester, trans--
CID 571923
(3S,3aR,7aS)-3-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12164544
(3R,3aR,7aS)-3-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12164545
Cyclopentanecarboxylic acid, 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-isopropylidene-, methyl ester
CID 571958
8-Methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylic acid
CID 170294430
Ethyl 8-ethyl-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate
CID 170720997
Ethyl 7-methyl-8-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate
CID 170721054
(3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10932369
Methyl 4-(6,8-dimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)butanoate
CID 11521862
diethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 13130561

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate (CID 10491165) is methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C1(C)OCCO1.
What is the InChIKey of methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is XWBZVGQESRGPMM-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-7-11(13(15)16-4)12(8-10(9)2)14(3)17-5-6-18-14/h11-12H,5-8H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate?
methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-3,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10491165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).