[(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate

C15H24O5 — CID 10859031

IUPAC[(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate
SMILESCCOC(OCC)[C@@H]1C(C=O)=C(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C15H24O5/c1-5-18-15(19-6-2)14-12(9-16)10(3)7-8-13(14)20-11(4)17/h9,13-15H,5-8H2,1-4H3/t13-,14-/m1/s1
InChIKeyWUXMBQZZANJTOG-ZIAGYGMSSA-N
MW284.35 g/mol
LogP2.24
Rot. Bonds7

About [(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate

[(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate (PubChem CID 10859031) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is [(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate
PubChem CID10859031
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name[(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate
SMILESCCOC(OCC)[C@@H]1C(C=O)=C(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C15H24O5/c1-5-18-15(19-6-2)14-12(9-16)10(3)7-8-13(14)20-11(4)17/h9,13-15H,5-8H2,1-4H3/t13-,14-/m1/s1
InChIKeyWUXMBQZZANJTOG-ZIAGYGMSSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(Diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde
CID 85119588
(5S,6S)-2-butyl-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde
CID 9971134
(5S,6S)-6-(diethoxymethyl)-2-heptyl-5-hydroxycyclohexene-1-carbaldehyde
CID 10019296
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde
CID 10044695
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-pentylcyclohexene-1-carbaldehyde
CID 10070298
(5S,6S)-6-(diethoxymethyl)-2-ethyl-5-hydroxycyclohexene-1-carbaldehyde
CID 10083750
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-octylcyclohexene-1-carbaldehyde
CID 10253469
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-methylcyclohexene-1-carbaldehyde
CID 10354382
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-octylcyclohexene-1-carbaldehyde
CID 10359934
(5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
CID 10386182
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde
CID 10388549
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde
CID 10424788

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate (CID 10859031) is [(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate is CCOC(OCC)[C@@H]1C(C=O)=C(C)CC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is WUXMBQZZANJTOG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-18-15(19-6-2)14-12(9-16)10(3)7-8-13(14)20-11(4)17/h9,13-15H,5-8H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of [(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate?
[(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 284.35 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 10859031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).