trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one

C14H22O4 — CID 53343978

IUPACtrans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(CC(C)=O)C(=O)CCC[C@@H]1OCOC
InChIInChI=1S/C14H22O4/c1-4-8-14(9-11(2)15)12(16)6-5-7-13(14)18-10-17-3/h4,13H,1,5-10H2,2-3H3/t13-,14-/m0/s1
InChIKeyRUHAXTLYYZFASH-KBPBESRZSA-N
MW254.33 g/mol
LogP2.27
Rot. Bonds7

About trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one

trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one (PubChem CID 53343978) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
PubChem CID53343978
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nametrans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(CC(C)=O)C(=O)CCC[C@@H]1OCOC
InChIInChI=1S/C14H22O4/c1-4-8-14(9-11(2)15)12(16)6-5-7-13(14)18-10-17-3/h4,13H,1,5-10H2,2-3H3/t13-,14-/m0/s1
InChIKeyRUHAXTLYYZFASH-KBPBESRZSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,3R)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53341825
(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10038451
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-prop-2-enylcyclohexyl]propanedioate
CID 11110260
methyl (1R,7R,7aS)-7-(methoxymethoxy)-2-oxo-1-(3-oxopropyl)-7a-prop-2-enyl-4,5,6,7-tetrahydroindene-1-carboxylate
CID 53343984
cis-(2R,3R)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 14470980
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
[2-(methoxymethoxy)-1-methylcyclohexyl] 2-methylprop-2-enoate
CID 135225191
2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate
CID 139984002
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
(1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one
CID 10911602
dimethyl 2-[(1R,2R,3R)-3-(methoxymethoxy)-2-methyl-2-(2-oxoethyl)cyclohexyl]propanedioate
CID 11002034

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one (CID 53343978) is trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one is C=CC[C@]1(CC(C)=O)C(=O)CCC[C@@H]1OCOC.
What is the InChIKey of trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one?
The InChIKey is RUHAXTLYYZFASH-KBPBESRZSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-8-14(9-11(2)15)12(16)6-5-7-13(14)18-10-17-3/h4,13H,1,5-10H2,2-3H3/t13-,14-/m0/s1.
What are the key properties of trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one?
trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one has a molecular weight of 254.33 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 53343978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).