(5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C18H30O3 — CID 11066324

IUPAC(5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@]1(C)CCC(OCC)OCC
InChIInChI=1S/C18H30O3/c1-7-20-16(21-8-2)11-12-18(6)15(13(3)4)10-9-14(5)17(18)19/h9,15-16H,3,7-8,10-12H2,1-2,4-6H3/t15-,18-/m1/s1
InChIKeyCOTKPMFLHXNEEY-CRAIPNDOSA-N
MW294.44 g/mol
LogP4.28
Rot. Bonds8

About (5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

(5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 11066324) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID11066324
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@]1(C)CCC(OCC)OCC
InChIInChI=1S/C18H30O3/c1-7-20-16(21-8-2)11-12-18(6)15(13(3)4)10-9-14(5)17(18)19/h9,15-16H,3,7-8,10-12H2,1-2,4-6H3/t15-,18-/m1/s1
InChIKeyCOTKPMFLHXNEEY-CRAIPNDOSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606720
4-[2-(Methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 11106996
5-(2-Acetoxyethyl)-2,6,6-trimethylcyclohex-2-enone
CID 85661508
(3'S,3'aR,7'aR)-1',2,2,3',3'a,5'-hexamethylspiro[1,3-dioxane-5,7'-3,7a-dihydroindene]-4'-one
CID 102579492
(6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
CID 134879777
(5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
CID 154720694
4-(Dimethoxymethyl)-3,4-dimethyl-2-cyclohexen-1-one
CID 554374
4-(Dimethoxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 13374312
2-(3,3-Diethoxypropyl)cyclohex-2-en-1-one
CID 85749063
1,1-Diethoxyethane;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 69770728
4-(Diethoxymethyl)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
CID 71321453
4-Tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one
CID 121367164

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 11066324) is (5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)[C@H]1CC=C(C)C(=O)[C@]1(C)CCC(OCC)OCC.
What is the InChIKey of (5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is COTKPMFLHXNEEY-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H30O3/c1-7-20-16(21-8-2)11-12-18(6)15(13(3)4)10-9-14(5)17(18)19/h9,15-16H,3,7-8,10-12H2,1-2,4-6H3/t15-,18-/m1/s1.
What are the key properties of (5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
(5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 294.44 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(3,3-diethoxypropyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 11066324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).